ChemWiki - User contributions [en]

RichardZhang

2018-05-25T14:55:51Z

Hz6415: /* Association energy calculation */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the qualitative MO theory is quite accurate.

=== Association energy calculation ===
==== Optimization of Ammonia(6-31G) ====
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is linked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

==== Optimization of Ammonia Borane(6-31G) ====

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is linked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Calculation process ====

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value and much smaller than the carbon carbon single bond(around 300 kJ/mol) and carbon-carbon double bond(around 600 kJ/mol). Therefore, the B-N dative bond is relatively weak.

== '''Borone tribromide''' ==

=== Optimization of borone tribromide(GEN) ===
1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is linked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The MOs of Benzene and Borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. Both orbitals are the anti-bonding sigma orbitals. The orbital energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the nitrogen in the borazine is more electronegative and it pulls the electron density away from the borons and hydrogens.
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both orbitals are the no.21 MOs in benzene and borazine and they are both anti-bonding pi orbitals. The MO of benzene is more symmeric than the MO of borazine. The energy of benzene orbital is -0.24691, which is less negative than the energy of borazine(-0.2759). Moreover, it is clear to see that the upper portion of MO in the borazine is smaller than the lower part. This is because the higher electronegativity nitrogens withdraw the charge density toward their part.
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] || Both orbitals are the no.24 MOs in benzene and borazine and they are both bonding sigma orbitals. The orbital energy of benzene is 0.09117 and the orbital energy of borazine is 0.08953. The MO of benzene is more symmetric than that of borazine. This is because the large electronegativity of nitrogens withdraw electron density from hydrogen and boron and distored the structure of the molecular orbital.
|-
|}

The aromaticity is applied in the organic chemistry to descirbe a cyclic, flat molecule with a ring of resonance bonds. These bonds induces more stability other types of structure or arrangements of atoms. In terms of the electronic nature of the molecule, aromaticity describes a conjugated system often made of alternating single and double bonds in a ring. This configuration allows for the electrons in the molecule's pi system to be delocalized around the ring, increasing the molecule's stability.

RichardZhang

2018-05-25T14:51:55Z

Hz6415: /* The Natural Bond Orbital analysis */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the qualitative MO theory is quite accurate.

=== Association energy calculation ===
==== Optimization of Ammonia(6-31G) ====
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is linked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

==== Optimization of Ammonia Borane(6-31G) ====

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is linked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Calculation process ====

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the reaction is exothermic. Therefore, the B-N dative bond is weak.

== '''Borone tribromide''' ==

=== Optimization of borone tribromide(GEN) ===
1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is linked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The MOs of Benzene and Borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. Both orbitals are the anti-bonding sigma orbitals. The orbital energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the nitrogen in the borazine is more electronegative and it pulls the electron density away from the borons and hydrogens.
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both orbitals are the no.21 MOs in benzene and borazine and they are both anti-bonding pi orbitals. The MO of benzene is more symmeric than the MO of borazine. The energy of benzene orbital is -0.24691, which is less negative than the energy of borazine(-0.2759). Moreover, it is clear to see that the upper portion of MO in the borazine is smaller than the lower part. This is because the higher electronegativity nitrogens withdraw the charge density toward their part.
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] || Both orbitals are the no.24 MOs in benzene and borazine and they are both bonding sigma orbitals. The orbital energy of benzene is 0.09117 and the orbital energy of borazine is 0.08953. The MO of benzene is more symmetric than that of borazine. This is because the large electronegativity of nitrogens withdraw electron density from hydrogen and boron and distored the structure of the molecular orbital.
|-
|}

The aromaticity is applied in the organic chemistry to descirbe a cyclic, flat molecule with a ring of resonance bonds. These bonds induces more stability other types of structure or arrangements of atoms. In terms of the electronic nature of the molecule, aromaticity describes a conjugated system often made of alternating single and double bonds in a ring. This configuration allows for the electrons in the molecule's pi system to be delocalized around the ring, increasing the molecule's stability.

RichardZhang

2018-05-25T14:48:03Z

Hz6415: /* The Natural Bond Orbital analysis */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the qualitative MO theory is quite accurate.

=== Association energy calculation ===
==== Optimization of Ammonia(6-31G) ====
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is linked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

==== Optimization of Ammonia Borane(6-31G) ====

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is linked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Calculation process ====

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the reaction is exothermic. Therefore, the B-N dative bond is weak.

== '''Borone tribromide''' ==

=== Optimization of borone tribromide(GEN) ===
1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is linked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The MOs of Benzene and Borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. Both orbitals are the anti-bonding sigma orbitals. The orbital energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the nitrogen in the borazine is more electronegative and it will pulls the electron density away from the boron and
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both orbitals are the no.21 MOs in benzene and borazine and they are both anti-bonding pi orbitals. The MO of benzene is more symmeric than the MO of borazine. The energy of benzene orbital is -0.24691, which is less negative than the energy of borazine(-0.2759). Moreover, it is clear to see that the upper portion of MO in the borazine is smaller than the lower part. This is because the higher electronegativity nitrogens withdraw the charge density toward their part.
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] || Both orbitals are the no.24 MOs in benzene and borazine and they are both bonding sigma orbitals. The orbital energy of benzene is 0.09117 and the orbital energy of borazine is 0.08953. The MO of benzene is more symmetric than that of borazine. This is because the large electronegativity of nitrogens withdraw electron density from hydrogen and boron and distored the structure of the molecular orbital.
|-
|}

The aromaticity is applied in the organic chemistry to descirbe a cyclic, flat molecule with a ring of resonance bonds. These bonds induces more stability other types of structure or arrangements of atoms. In terms of the electronic nature of the molecule, aromaticity describes a conjugated system often made of alternating single and double bonds in a ring. This configuration allows for the electrons in the molecule's pi system to be delocalized around the ring, increasing the molecule's stability.

RichardZhang

2018-05-25T14:45:14Z

Hz6415: /* Calculation process */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the qualitative MO theory is quite accurate.

=== Association energy calculation ===
==== Optimization of Ammonia(6-31G) ====
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is linked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

==== Optimization of Ammonia Borane(6-31G) ====

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is linked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Calculation process ====

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the reaction is exothermic. Therefore, the B-N dative bond is weak.

== '''Borone tribromide''' ==

=== Optimization of borone tribromide(GEN) ===
1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is linked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The MOs of Benzene and Borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. Both orbitals are the anti-bonding sigma orbitals. The orbital energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both orbitals are the no.21 MOs in benzene and borazine and they are both anti-bonding pi orbitals. The MO of benzene is more symmeric than the MO of borazine. The energy of benzene orbital is -0.24691, which is less negative than the energy of borazine(-0.2759). Moreover, it is clear to see that the upper portion of MO in the borazine is smaller than the lower part. This is because the higher electronegativity nitrogens withdraw the charge density toward their part.
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] || Both orbitals are the no.24 MOs in benzene and borazine and they are both bonding sigma orbitals. The orbital energy of benzene is 0.09117 and the orbital energy of borazine is 0.08953. The MO of benzene is more symmetric than that of borazine. This is because the large electronegativity of nitrogens withdraw electron density from hydrogen and boron and distored the structure of the molecular orbital.
|-
|}

The aromaticity is applied in the organic chemistry to descirbe a cyclic, flat molecule with a ring of resonance bonds. These bonds induces more stability other types of structure or arrangements of atoms. In terms of the electronic nature of the molecule, aromaticity describes a conjugated system often made of alternating single and double bonds in a ring. This configuration allows for the electrons in the molecule's pi system to be delocalized around the ring, increasing the molecule's stability.

RichardZhang

2018-05-25T14:10:36Z

Hz6415: /* Optimization of Borane(6-31G) */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the qualitative MO theory is quite accurate.

=== Association energy calculation ===
==== Optimization of Ammonia(6-31G) ====
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is linked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

==== Optimization of Ammonia Borane(6-31G) ====

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is linked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Calculation process ====

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== '''Borone tribromide''' ==

=== Optimization of borone tribromide(GEN) ===
1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is linked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The MOs of Benzene and Borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. Both orbitals are the anti-bonding sigma orbitals. The orbital energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both orbitals are the no.21 MOs in benzene and borazine and they are both anti-bonding pi orbitals. The MO of benzene is more symmeric than the MO of borazine. The energy of benzene orbital is -0.24691, which is less negative than the energy of borazine(-0.2759). Moreover, it is clear to see that the upper portion of MO in the borazine is smaller than the lower part. This is because the higher electronegativity nitrogens withdraw the charge density toward their part.
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] || Both orbitals are the no.24 MOs in benzene and borazine and they are both bonding sigma orbitals. The orbital energy of benzene is 0.09117 and the orbital energy of borazine is 0.08953. The MO of benzene is more symmetric than that of borazine. This is because the large electronegativity of nitrogens withdraw electron density from hydrogen and boron and distored the structure of the molecular orbital.
|-
|}

The aromaticity is applied in the organic chemistry to descirbe a cyclic, flat molecule with a ring of resonance bonds. These bonds induces more stability other types of structure or arrangements of atoms. In terms of the electronic nature of the molecule, aromaticity describes a conjugated system often made of alternating single and double bonds in a ring. This configuration allows for the electrons in the molecule's pi system to be delocalized around the ring, increasing the molecule's stability.

RichardZhang

2018-05-25T14:10:22Z

Hz6415: /* Optimization of Ammonia(6-31G) */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the qualitative MO theory is quite accurate.

=== Association energy calculation ===
==== Optimization of Ammonia(6-31G) ====
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is linked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

==== Optimization of Ammonia Borane(6-31G) ====

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is linked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Calculation process ====

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== '''Borone tribromide''' ==

=== Optimization of borone tribromide(GEN) ===
1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is linked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The MOs of Benzene and Borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. Both orbitals are the anti-bonding sigma orbitals. The orbital energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both orbitals are the no.21 MOs in benzene and borazine and they are both anti-bonding pi orbitals. The MO of benzene is more symmeric than the MO of borazine. The energy of benzene orbital is -0.24691, which is less negative than the energy of borazine(-0.2759). Moreover, it is clear to see that the upper portion of MO in the borazine is smaller than the lower part. This is because the higher electronegativity nitrogens withdraw the charge density toward their part.
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] || Both orbitals are the no.24 MOs in benzene and borazine and they are both bonding sigma orbitals. The orbital energy of benzene is 0.09117 and the orbital energy of borazine is 0.08953. The MO of benzene is more symmetric than that of borazine. This is because the large electronegativity of nitrogens withdraw electron density from hydrogen and boron and distored the structure of the molecular orbital.
|-
|}

The aromaticity is applied in the organic chemistry to descirbe a cyclic, flat molecule with a ring of resonance bonds. These bonds induces more stability other types of structure or arrangements of atoms. In terms of the electronic nature of the molecule, aromaticity describes a conjugated system often made of alternating single and double bonds in a ring. This configuration allows for the electrons in the molecule's pi system to be delocalized around the ring, increasing the molecule's stability.

RichardZhang

2018-05-25T14:10:11Z

Hz6415: /* Optimization of Ammonia Borane(6-31G) */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the qualitative MO theory is quite accurate.

=== Association energy calculation ===
==== Optimization of Ammonia(6-31G) ====
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

==== Optimization of Ammonia Borane(6-31G) ====

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is linked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Calculation process ====

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== '''Borone tribromide''' ==

=== Optimization of borone tribromide(GEN) ===
1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is linked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The MOs of Benzene and Borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. Both orbitals are the anti-bonding sigma orbitals. The orbital energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both orbitals are the no.21 MOs in benzene and borazine and they are both anti-bonding pi orbitals. The MO of benzene is more symmeric than the MO of borazine. The energy of benzene orbital is -0.24691, which is less negative than the energy of borazine(-0.2759). Moreover, it is clear to see that the upper portion of MO in the borazine is smaller than the lower part. This is because the higher electronegativity nitrogens withdraw the charge density toward their part.
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] || Both orbitals are the no.24 MOs in benzene and borazine and they are both bonding sigma orbitals. The orbital energy of benzene is 0.09117 and the orbital energy of borazine is 0.08953. The MO of benzene is more symmetric than that of borazine. This is because the large electronegativity of nitrogens withdraw electron density from hydrogen and boron and distored the structure of the molecular orbital.
|-
|}

The aromaticity is applied in the organic chemistry to descirbe a cyclic, flat molecule with a ring of resonance bonds. These bonds induces more stability other types of structure or arrangements of atoms. In terms of the electronic nature of the molecule, aromaticity describes a conjugated system often made of alternating single and double bonds in a ring. This configuration allows for the electrons in the molecule's pi system to be delocalized around the ring, increasing the molecule's stability.

RichardZhang

2018-05-25T14:09:56Z

Hz6415: /* Optimization of borone tribromide(GEN) */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the qualitative MO theory is quite accurate.

=== Association energy calculation ===
==== Optimization of Ammonia(6-31G) ====
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

==== Optimization of Ammonia Borane(6-31G) ====

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Calculation process ====

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== '''Borone tribromide''' ==

=== Optimization of borone tribromide(GEN) ===
1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is linked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The MOs of Benzene and Borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. Both orbitals are the anti-bonding sigma orbitals. The orbital energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both orbitals are the no.21 MOs in benzene and borazine and they are both anti-bonding pi orbitals. The MO of benzene is more symmeric than the MO of borazine. The energy of benzene orbital is -0.24691, which is less negative than the energy of borazine(-0.2759). Moreover, it is clear to see that the upper portion of MO in the borazine is smaller than the lower part. This is because the higher electronegativity nitrogens withdraw the charge density toward their part.
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] || Both orbitals are the no.24 MOs in benzene and borazine and they are both bonding sigma orbitals. The orbital energy of benzene is 0.09117 and the orbital energy of borazine is 0.08953. The MO of benzene is more symmetric than that of borazine. This is because the large electronegativity of nitrogens withdraw electron density from hydrogen and boron and distored the structure of the molecular orbital.
|-
|}

The aromaticity is applied in the organic chemistry to descirbe a cyclic, flat molecule with a ring of resonance bonds. These bonds induces more stability other types of structure or arrangements of atoms. In terms of the electronic nature of the molecule, aromaticity describes a conjugated system often made of alternating single and double bonds in a ring. This configuration allows for the electrons in the molecule's pi system to be delocalized around the ring, increasing the molecule's stability.

RichardZhang

2018-05-25T14:09:39Z

Hz6415: /* Optimization of Benzene */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the qualitative MO theory is quite accurate.

=== Association energy calculation ===
==== Optimization of Ammonia(6-31G) ====
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

==== Optimization of Ammonia Borane(6-31G) ====

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Calculation process ====

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== '''Borone tribromide''' ==

=== Optimization of borone tribromide(GEN) ===
1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The MOs of Benzene and Borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. Both orbitals are the anti-bonding sigma orbitals. The orbital energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both orbitals are the no.21 MOs in benzene and borazine and they are both anti-bonding pi orbitals. The MO of benzene is more symmeric than the MO of borazine. The energy of benzene orbital is -0.24691, which is less negative than the energy of borazine(-0.2759). Moreover, it is clear to see that the upper portion of MO in the borazine is smaller than the lower part. This is because the higher electronegativity nitrogens withdraw the charge density toward their part.
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] || Both orbitals are the no.24 MOs in benzene and borazine and they are both bonding sigma orbitals. The orbital energy of benzene is 0.09117 and the orbital energy of borazine is 0.08953. The MO of benzene is more symmetric than that of borazine. This is because the large electronegativity of nitrogens withdraw electron density from hydrogen and boron and distored the structure of the molecular orbital.
|-
|}

The aromaticity is applied in the organic chemistry to descirbe a cyclic, flat molecule with a ring of resonance bonds. These bonds induces more stability other types of structure or arrangements of atoms. In terms of the electronic nature of the molecule, aromaticity describes a conjugated system often made of alternating single and double bonds in a ring. This configuration allows for the electrons in the molecule's pi system to be delocalized around the ring, increasing the molecule's stability.

RichardZhang

2018-05-25T14:09:15Z

Hz6415: /* Optimization of Borazine */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the qualitative MO theory is quite accurate.

=== Association energy calculation ===
==== Optimization of Ammonia(6-31G) ====
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

==== Optimization of Ammonia Borane(6-31G) ====

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Calculation process ====

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== '''Borone tribromide''' ==

=== Optimization of borone tribromide(GEN) ===
1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is linked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The MOs of Benzene and Borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. Both orbitals are the anti-bonding sigma orbitals. The orbital energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both orbitals are the no.21 MOs in benzene and borazine and they are both anti-bonding pi orbitals. The MO of benzene is more symmeric than the MO of borazine. The energy of benzene orbital is -0.24691, which is less negative than the energy of borazine(-0.2759). Moreover, it is clear to see that the upper portion of MO in the borazine is smaller than the lower part. This is because the higher electronegativity nitrogens withdraw the charge density toward their part.
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] || Both orbitals are the no.24 MOs in benzene and borazine and they are both bonding sigma orbitals. The orbital energy of benzene is 0.09117 and the orbital energy of borazine is 0.08953. The MO of benzene is more symmetric than that of borazine. This is because the large electronegativity of nitrogens withdraw electron density from hydrogen and boron and distored the structure of the molecular orbital.
|-
|}

The aromaticity is applied in the organic chemistry to descirbe a cyclic, flat molecule with a ring of resonance bonds. These bonds induces more stability other types of structure or arrangements of atoms. In terms of the electronic nature of the molecule, aromaticity describes a conjugated system often made of alternating single and double bonds in a ring. This configuration allows for the electrons in the molecule's pi system to be delocalized around the ring, increasing the molecule's stability.

RichardZhang

2018-05-25T14:07:30Z

Hz6415: /* Association energy calculation */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the qualitative MO theory is quite accurate.

=== Association energy calculation ===
==== Optimization of Ammonia(6-31G) ====
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

==== Optimization of Ammonia Borane(6-31G) ====

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Calculation process ====

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== '''Borone tribromide''' ==

=== Optimization of borone tribromide(GEN) ===
1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The MOs of Benzene and Borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. Both orbitals are the anti-bonding sigma orbitals. The orbital energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both orbitals are the no.21 MOs in benzene and borazine and they are both anti-bonding pi orbitals. The MO of benzene is more symmeric than the MO of borazine. The energy of benzene orbital is -0.24691, which is less negative than the energy of borazine(-0.2759). Moreover, it is clear to see that the upper portion of MO in the borazine is smaller than the lower part. This is because the higher electronegativity nitrogens withdraw the charge density toward their part.
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] || Both orbitals are the no.24 MOs in benzene and borazine and they are both bonding sigma orbitals. The orbital energy of benzene is 0.09117 and the orbital energy of borazine is 0.08953. The MO of benzene is more symmetric than that of borazine. This is because the large electronegativity of nitrogens withdraw electron density from hydrogen and boron and distored the structure of the molecular orbital.
|-
|}

The aromaticity is applied in the organic chemistry to descirbe a cyclic, flat molecule with a ring of resonance bonds. These bonds induces more stability other types of structure or arrangements of atoms. In terms of the electronic nature of the molecule, aromaticity describes a conjugated system often made of alternating single and double bonds in a ring. This configuration allows for the electrons in the molecule's pi system to be delocalized around the ring, increasing the molecule's stability.

RichardZhang

2018-05-25T14:07:13Z

Hz6415: /* Association energy calculation */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the qualitative MO theory is quite accurate.

=== '''Association energy calculation''' ===
==== Optimization of Ammonia(6-31G) ====
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

==== Optimization of Ammonia Borane(6-31G) ====

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Calculation process ====

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== '''Borone tribromide''' ==

=== Optimization of borone tribromide(GEN) ===
1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The MOs of Benzene and Borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. Both orbitals are the anti-bonding sigma orbitals. The orbital energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both orbitals are the no.21 MOs in benzene and borazine and they are both anti-bonding pi orbitals. The MO of benzene is more symmeric than the MO of borazine. The energy of benzene orbital is -0.24691, which is less negative than the energy of borazine(-0.2759). Moreover, it is clear to see that the upper portion of MO in the borazine is smaller than the lower part. This is because the higher electronegativity nitrogens withdraw the charge density toward their part.
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] || Both orbitals are the no.24 MOs in benzene and borazine and they are both bonding sigma orbitals. The orbital energy of benzene is 0.09117 and the orbital energy of borazine is 0.08953. The MO of benzene is more symmetric than that of borazine. This is because the large electronegativity of nitrogens withdraw electron density from hydrogen and boron and distored the structure of the molecular orbital.
|-
|}

The aromaticity is applied in the organic chemistry to descirbe a cyclic, flat molecule with a ring of resonance bonds. These bonds induces more stability other types of structure or arrangements of atoms. In terms of the electronic nature of the molecule, aromaticity describes a conjugated system often made of alternating single and double bonds in a ring. This configuration allows for the electrons in the molecule's pi system to be delocalized around the ring, increasing the molecule's stability.

RichardZhang

2018-05-25T14:06:08Z

Hz6415: /* Borane */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the qualitative MO theory is quite accurate.

== '''Association energy calculation''' ==
=== Optimization of Ammonia(6-31G) ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Optimization of Ammonia Borane(6-31G) ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== '''Borone tribromide''' ==

=== Optimization of borone tribromide(GEN) ===
1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The MOs of Benzene and Borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. Both orbitals are the anti-bonding sigma orbitals. The orbital energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both orbitals are the no.21 MOs in benzene and borazine and they are both anti-bonding pi orbitals. The MO of benzene is more symmeric than the MO of borazine. The energy of benzene orbital is -0.24691, which is less negative than the energy of borazine(-0.2759). Moreover, it is clear to see that the upper portion of MO in the borazine is smaller than the lower part. This is because the higher electronegativity nitrogens withdraw the charge density toward their part.
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] || Both orbitals are the no.24 MOs in benzene and borazine and they are both bonding sigma orbitals. The orbital energy of benzene is 0.09117 and the orbital energy of borazine is 0.08953. The MO of benzene is more symmetric than that of borazine. This is because the large electronegativity of nitrogens withdraw electron density from hydrogen and boron and distored the structure of the molecular orbital.
|-
|}

The aromaticity is applied in the organic chemistry to descirbe a cyclic, flat molecule with a ring of resonance bonds. These bonds induces more stability other types of structure or arrangements of atoms. In terms of the electronic nature of the molecule, aromaticity describes a conjugated system often made of alternating single and double bonds in a ring. This configuration allows for the electrons in the molecule's pi system to be delocalized around the ring, increasing the molecule's stability.

RichardZhang

2018-05-25T14:03:38Z

Hz6415: /* Optimization of borone tribromide */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the ......

== '''Association energy calculation''' ==
=== Optimization of Ammonia(6-31G) ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Optimization of Ammonia Borane(6-31G) ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== '''Borone tribromide''' ==

=== Optimization of borone tribromide(GEN) ===
1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The MOs of Benzene and Borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. Both orbitals are the anti-bonding sigma orbitals. The orbital energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both orbitals are the no.21 MOs in benzene and borazine and they are both anti-bonding pi orbitals. The MO of benzene is more symmeric than the MO of borazine. The energy of benzene orbital is -0.24691, which is less negative than the energy of borazine(-0.2759). Moreover, it is clear to see that the upper portion of MO in the borazine is smaller than the lower part. This is because the higher electronegativity nitrogens withdraw the charge density toward their part.
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] || Both orbitals are the no.24 MOs in benzene and borazine and they are both bonding sigma orbitals. The orbital energy of benzene is 0.09117 and the orbital energy of borazine is 0.08953. The MO of benzene is more symmetric than that of borazine. This is because the large electronegativity of nitrogens withdraw electron density from hydrogen and boron and distored the structure of the molecular orbital.
|-
|}

The aromaticity is applied in the organic chemistry to descirbe a cyclic, flat molecule with a ring of resonance bonds. These bonds induces more stability other types of structure or arrangements of atoms. In terms of the electronic nature of the molecule, aromaticity describes a conjugated system often made of alternating single and double bonds in a ring. This configuration allows for the electrons in the molecule's pi system to be delocalized around the ring, increasing the molecule's stability.

RichardZhang

2018-05-25T14:03:16Z

Hz6415: /* Borone tribromide */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the ......

== '''Association energy calculation''' ==
=== Optimization of Ammonia(6-31G) ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Optimization of Ammonia Borane(6-31G) ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== '''Borone tribromide''' ==

=== Optimization of borone tribromide ===
1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The MOs of Benzene and Borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. Both orbitals are the anti-bonding sigma orbitals. The orbital energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both orbitals are the no.21 MOs in benzene and borazine and they are both anti-bonding pi orbitals. The MO of benzene is more symmeric than the MO of borazine. The energy of benzene orbital is -0.24691, which is less negative than the energy of borazine(-0.2759). Moreover, it is clear to see that the upper portion of MO in the borazine is smaller than the lower part. This is because the higher electronegativity nitrogens withdraw the charge density toward their part.
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] || Both orbitals are the no.24 MOs in benzene and borazine and they are both bonding sigma orbitals. The orbital energy of benzene is 0.09117 and the orbital energy of borazine is 0.08953. The MO of benzene is more symmetric than that of borazine. This is because the large electronegativity of nitrogens withdraw electron density from hydrogen and boron and distored the structure of the molecular orbital.
|-
|}

The aromaticity is applied in the organic chemistry to descirbe a cyclic, flat molecule with a ring of resonance bonds. These bonds induces more stability other types of structure or arrangements of atoms. In terms of the electronic nature of the molecule, aromaticity describes a conjugated system often made of alternating single and double bonds in a ring. This configuration allows for the electrons in the molecule's pi system to be delocalized around the ring, increasing the molecule's stability.

RichardZhang

2018-05-25T14:01:10Z

Hz6415: /* The Natural Bond Orbital analysis */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the ......

== '''Association energy calculation''' ==
=== Optimization of Ammonia(6-31G) ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Optimization of Ammonia Borane(6-31G) ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== '''Borone tribromide''' ==

1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The MOs of Benzene and Borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. Both orbitals are the anti-bonding sigma orbitals. The orbital energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both orbitals are the no.21 MOs in benzene and borazine and they are both anti-bonding pi orbitals. The MO of benzene is more symmeric than the MO of borazine. The energy of benzene orbital is -0.24691, which is less negative than the energy of borazine(-0.2759). Moreover, it is clear to see that the upper portion of MO in the borazine is smaller than the lower part. This is because the higher electronegativity nitrogens withdraw the charge density toward their part.
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] || Both orbitals are the no.24 MOs in benzene and borazine and they are both bonding sigma orbitals. The orbital energy of benzene is 0.09117 and the orbital energy of borazine is 0.08953. The MO of benzene is more symmetric than that of borazine. This is because the large electronegativity of nitrogens withdraw electron density from hydrogen and boron and distored the structure of the molecular orbital.
|-
|}

The aromaticity is applied in the organic chemistry to descirbe a cyclic, flat molecule with a ring of resonance bonds. These bonds induces more stability other types of structure or arrangements of atoms. In terms of the electronic nature of the molecule, aromaticity describes a conjugated system often made of alternating single and double bonds in a ring. This configuration allows for the electrons in the molecule's pi system to be delocalized around the ring, increasing the molecule's stability.

RichardZhang

2018-05-25T13:32:29Z

Hz6415: /* The Natural Bond Orbital analysis */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the ......

== '''Association energy calculation''' ==
=== Optimization of Ammonia(6-31G) ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Optimization of Ammonia Borane(6-31G) ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== '''Borone tribromide''' ==

1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The MOs of Benzene and Borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. Both orbitals are the anti-bonding sigma orbitals. The orbital energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both orbitals are the no.21 MOs in benzene and borazine and they are both anti-bonding pi orbitals. The MO of benzene is more symmeric than the MO of borazine. The energy of benzene orbital is -0.24691, which is less negative than the energy of borazine(-0.2759). Moreover, it is clear to see that the upper portion of MO in the borazine is smaller than the lower part. This is because the higher electronegativity nitrogens withdraw the charge density toward their part.
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] || Both orbitals are the no.24 MOs in benzene and borazine and they are both bonding sigma orbitals. The orbital energy of benzene is 0.09117 and the orbital energy of borazine is 0.08953. The MO of benzene is more symmetric than that of borazine. This is because the large electronegativity of nitrogens withdraw electron density from hydrogen and boron and distored the structure of the molecular orbital.
|-
|}

RichardZhang

2018-05-25T13:07:52Z

Hz6415: /* The Natural Bond Orbital analysis */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the ......

== '''Association energy calculation''' ==
=== Optimization of Ammonia(6-31G) ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Optimization of Ammonia Borane(6-31G) ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== '''Borone tribromide''' ==

1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H-N || 0.432 || 2.2
|-
| H-B || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. In addition, the charge of the hydrogen is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.2) and C(2.5). As carbon is more electronegative than hydrogen, it will attracts the charges toward itself, which therefore becomes more negative in charge density than hydrogen.
For borazine, the distribution of charge density is more complex. The nitrogen is a strong electron withdrawing group as the electronegativity of N is around 3.04 which is much larger than the electronegativity of hydrogen(2.2)and boron(2.0). Therefore, it will pulls the charge density towards itself and away from the boron and hydrogen.

{| class="wikitable" border="1"
|+ The atoms in borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || These Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. The energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197). Based on the diagram, it is clear that the molecular orbital of benzene is more symmetric than that of borazine. This is because the
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] || Both of the MOs are no.21 for benzene and borazine,
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] ||
|-
|}

RichardZhang

2018-05-24T12:16:40Z

Hz6415: /* The Natural Bond Orbital analysis */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== Optimization of Borane(6-31G) ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

No obvious differences can be observed between the real and LCAO MOs, which means that the ......

== '''Association energy calculation''' ==
=== Optimization of Ammonia(6-31G) ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Optimization of Ammonia Borane(6-31G) ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== '''Borone tribromide''' ==

1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Benzene.PNG|thumb|centre|The IR spectrum of Benzene|550px]]

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:IR spectrum of Borazine.PNG|thumb|centre|The IR spectrum of Borazine|550px]]

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H || 0.432 || 2.2
|-
| H || -0.077 || 2.2
|}
According to the diagrams and tables shown above, it is obvious that the charge density in the benzene is evenly distributed. However, the charge of the carbon is 0.239 a.u and the charge of the carbon is -0.239, which is a big difference. This is mainly because of the electronegativity difference between H(2.5) and C(2.2)

{| class="wikitable" border="1"
|+ The atoms in borazine
! MOs of Benzene !! MOs of Borazine !! Describtion
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]] || The Molecular orbitals are MO no.14 for benzene and MO no.15 for Borazine. The energy of benzene is -0.43854, which is almost the same as the energy of borazine(-0.43197).
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]] ||
|-
| [[File:MO Benzene 24 0.09117.PNG|310px]] || [[File:MO Borazine 24 0.08953.PNG|310px]] ||
|-
|}

RichardZhang

2018-05-22T14:56:46Z

Hz6415: /* Project of aromaticity */

RichardZhang

2018-05-22T14:55:23Z

Hz6415: /* Optimization of Benzene */

File:IR spectrum of Benzene.PNG

2018-05-22T14:55:07Z

Hz6415:

RichardZhang

2018-05-22T14:54:49Z

Hz6415: /* Optimization of Borazine */

File:IR spectrum of Borazine.PNG

2018-05-22T14:54:33Z

Hz6415:

RichardZhang

2018-05-22T14:51:01Z

Hz6415: /* Optimization of Borane(6-31G) */

RichardZhang

2018-05-22T14:49:24Z

Hz6415: /* The Natural Bond Orbital analysis */

File:MO Borazine 24 0.08953.PNG

2018-05-22T14:48:33Z

Hz6415:

File:MO Benzene 24 0.09117.PNG

2018-05-22T14:47:39Z

Hz6415:

RichardZhang

2018-05-22T14:35:25Z

Hz6415: /* Ammonia Borane */

RichardZhang

2018-05-22T14:35:01Z

Hz6415: /* Ammonia */

RichardZhang

2018-05-22T14:34:28Z

Hz6415: /* 2.RB3LYP/6-31G: */

RichardZhang

2018-05-22T14:34:10Z

Hz6415: /* 1.RB3LYP/3-21G: */

== '''Borane''' ==
=== Optimization of Borane(3-21G) ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== 2.RB3LYP/6-31G: ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

== '''Association energy calculation''' ==
=== Ammonia ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Ammonia Borane ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== '''Borone tribromide''' ==

1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H || 0.432 || 2.2
|-
| H || -0.077 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! MOs of Benzene !! MOs of Borazine !! blablabla
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]]
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]]
|}

RichardZhang

2018-05-22T14:32:18Z

Hz6415: /* The Natural Bond Orbital analysis */

== '''Borane''' ==
=== 1.RB3LYP/3-21G: ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== 2.RB3LYP/6-31G: ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

== '''Association energy calculation''' ==
=== Ammonia ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Ammonia Borane ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== '''Borone tribromide''' ==

1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H || 0.432 || 2.2
|-
| H || -0.077 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! MOs of Benzene !! MOs of Borazine !! blablabla
|-
| [[File:MO Benzene 14 -0.43854.PNG|310px]] || [[File:MO Borazine 15 -0.43197.PNG|310px]]
|-
| [[File:MO Benzene 21 -0.24691.PNG|310px]] || [[File:MO Borazine 21 -0.2759.PNG|310px]]
|}

File:MO Benzene 21 -0.24691.PNG

2018-05-22T14:31:16Z

Hz6415:

File:MO Borazine 21 -0.2759.PNG

2018-05-22T14:30:34Z

Hz6415:

File:MO Borazine 15 -0.43197.PNG

2018-05-22T14:26:39Z

Hz6415:

File:MO Benzene 14 -0.43854.PNG

2018-05-22T14:26:13Z

Hz6415:

RichardZhang

2018-05-22T13:47:25Z

Hz6415: /* Borone tribromide */

RichardZhang

2018-05-22T13:47:08Z

Hz6415: /* Borone tribromide */

== '''Borane''' ==
=== 1.RB3LYP/3-21G: ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== 2.RB3LYP/6-31G: ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

== '''Association energy calculation''' ==
=== Ammonia ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Ammonia Borane ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

== Borone tribromide ==

1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H || 0.432 || 2.2
|-
| H || -0.077 || 2.2
|}

RichardZhang

2018-05-22T13:46:45Z

Hz6415: /* The Natural Bond Orbital analysis */

== '''Borane''' ==
=== 1.RB3LYP/3-21G: ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== 2.RB3LYP/6-31G: ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

== '''Association energy calculation''' ==
=== Ammonia ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Ammonia Borane ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

= Borone tribromide =

1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== The Natural Bond Orbital analysis ===

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H || 0.432 || 2.2
|-
| H || -0.077 || 2.2
|}

RichardZhang

2018-05-22T13:46:31Z

Hz6415: /* Optimization of Borazine */

== '''Borane''' ==
=== 1.RB3LYP/3-21G: ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== 2.RB3LYP/6-31G: ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

== '''Association energy calculation''' ==
=== Ammonia ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Ammonia Borane ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

= Borone tribromide =

1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Optimization of Borazine ===

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

== The Natural Bond Orbital analysis ==

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H || 0.432 || 2.2
|-
| H || -0.077 || 2.2
|}

RichardZhang

2018-05-22T13:45:39Z

Hz6415: /* 2.RB3LYP/6-31G: */

== '''Borane''' ==
=== 1.RB3LYP/3-21G: ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== 2.RB3LYP/6-31G: ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

== '''Association energy calculation''' ==
=== Ammonia ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Ammonia Borane ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

= Borone tribromide =

1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Optimization of Borazine ==

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

== The Natural Bond Orbital analysis ==

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H || 0.432 || 2.2
|-
| H || -0.077 || 2.2
|}

RichardZhang

2018-05-22T13:43:56Z

Hz6415: /* The Natural Bond Orbital analysis */

== '''Borane''' ==
=== 1.RB3LYP/3-21G: ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== 2.RB3LYP/6-31G: ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

== '''Association energy calculation''' ==
=== Ammonia ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Ammonia Borane ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

= Borone tribromide =

1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Optimization of Borazine ==

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

== The Natural Bond Orbital analysis ==

[[File:NBO analsis Benzene finished.PNG|thumb|centre|The charge diagram of Benzene|310px]][[File:NBO analysis Borazine finished.PNG|thumb|centre|The charge diagram of Borazine|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H || 0.432 || 2.2
|-
| H || -0.077 || 2.2
|}

RichardZhang

2018-05-22T13:40:54Z

Hz6415: /* The Natural Bond Orbital analysis */

== '''Borane''' ==
=== 1.RB3LYP/3-21G: ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== 2.RB3LYP/6-31G: ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

== '''Association energy calculation''' ==
=== Ammonia ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Ammonia Borane ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

= Borone tribromide =

1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Optimization of Borazine ==

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

== The Natural Bond Orbital analysis ==

[[File:NBO analsis Benzene finished.PNG|310px]][[File:NBO analysis Borazine finished.PNG|317px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || -0.239 || 2.5
|-
| H || 0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H || 0.432 || 2.2
|-
| H || -0.077 || 2.2
|}

RichardZhang

2018-05-22T13:33:31Z

Hz6415: /* The Natural Bond Orbital analysis */

== '''Borane''' ==
=== 1.RB3LYP/3-21G: ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== 2.RB3LYP/6-31G: ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

== '''Association energy calculation''' ==
=== Ammonia ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Ammonia Borane ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

= Borone tribromide =

1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Optimization of Borazine ==

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

== The Natural Bond Orbital analysis ==

[[File:NBO analsis Benzene finished.PNG|300px]][[File:NBO analysis Borazine finished.PNG|315px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || 0.239 || 2.5
|-
| H || -0.239 || 2.2
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.0
|-
| N || -1.102 || 3.04
|-
| H || 0.432 || 2.2
|-
| H || -0.077 || 2.2
|}

File:NBO analysis Borazine finished.PNG

2018-05-22T13:32:45Z

Hz6415:

File:NBO analsis Benzene finished.PNG

2018-05-22T13:32:12Z

Hz6415:

RichardZhang

2018-05-22T13:17:40Z

Hz6415: /* The Natural Bond Orbital analysis */

== '''Borane''' ==
=== 1.RB3LYP/3-21G: ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== 2.RB3LYP/6-31G: ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

== '''Association energy calculation''' ==
=== Ammonia ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Ammonia Borane ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

= Borone tribromide =

1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Optimization of Borazine ==

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

== The Natural Bond Orbital analysis ==

[[File:NBO analysis.PNG]][[File:NBO analysis Borazine.PNG|313px]]

{| class="wikitable" border="1"
|+ The atoms in benzene
! Atom !! Charge/a.u !! Electronegativity
|-
| c || 0.239 || 2.5
|-
| H || -0.239 || 2.1
|}

{| class="wikitable" border="1"
|+ The atoms in borazine
! Atom !! Charge/a.u !! Electronegativity
|-
| B || 0.747 || 2.5
|-
| N || -1.102 || 2.1
|-
| H || 0.432 || 2.5
|-
| H || -0.077 || 2.5
|}
The charge of boron in the borazine: 0.747

The charge of hydrogen in the borazine: -1.102

The charge of nitrogen in the borazine: -0.077 and 0.432

RichardZhang

2018-05-22T13:06:51Z

Hz6415: /* Borazine */

== '''Borane''' ==
=== 1.RB3LYP/3-21G: ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== 2.RB3LYP/6-31G: ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

== '''Association energy calculation''' ==
=== Ammonia ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Ammonia Borane ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

= Borone tribromide =

1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Optimization of Borazine ==

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

== The Natural Bond Orbital analysis ==

[[File:NBO analysis.PNG]][[File:NBO analysis Borazine.PNG|313px]]

The charge of carbon in the benzene: -0.239

The charge of hydrogen in the benzene: 0.239

The charge of boron in the borazine: 0.747

The charge of hydrogen in the borazine: -1.102

The charge of nitrogen in the borazine: -0.077 and 0.432

RichardZhang

2018-05-22T13:06:39Z

Hz6415: /* Benzene */

== '''Borane''' ==
=== 1.RB3LYP/3-21G: ===

[[File:BH3OPDATA 321G.PNG]]

[[File:BH3OP 321G.PNG]]

=== 2.RB3LYP/6-31G: ===

[[File:BH3OPDATA 631G.PNG]]

[[File:BH3OP 631G.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BH3 631G FREQ2.LOG| here]]

[[File:Haoyuan BH3OP Lowfrequencies.PNG]]

<jmol><script>frame x.y</script><jmolApplet>
<title>BH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BH3 631G.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1163 || 93 || A2' || Yes || out-of-plane bend
|-
| 2 || 1213 || 14 || E' || Yes || bend
|-
| 3 || 1213 || 14 || E' || Yes || bend
|-
| 4 || 2582 || 0 || A1' || No || symmetric stretch
|-
| 5 || 2715 || 126 || E' || Yes || asymmetric stretch
|-
| 6 || 2715 || 126 || E' || Yes || asymmetric stretch
|}

[[File:IR spectrum BH3 2.PNG|thumb|centre|The IR spectrum of Ammonia borane|500px]]

There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6.

[[File:BH3 MolecularOrbital Haoyuan.PNG|thumb|centre|The molecular orbital of Borane|500px]]

== '''Association energy calculation''' ==
=== Ammonia ===
1.RB3LYP/6-31G:

[[File:NH3 freq data.PNG]]

[[File:NH3OP1.PNG]]

The optimisation file is liked to [[Media:NH3 FREQUENCY1.LOG| here]]

[[File:NH3 Low freq12.PNG]]

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 FREQUENCY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 1694 || 145 || A || Yes || out-of-plane bend
|-
| 2 || 1694 || 13 || E || Yes || bend
|-
| 3 || 1694 || 13 || E || Yes || bend
|-
| 4 || 3461 || 1 || A1 || No || symmetric stretch
|-
| 5 || 3589 || 0 || E || No || asymmetric stretch
|-
| 6 || 3589 || 0 || E || No || asymmetric stretch
|}
[[File:NH3 IR spectrum.PNG|thumb|centre|The IR spectrum of Ammonia|550px]]

=== Ammonia Borane ===

1.RB3LYP/6-31G:

[[File:NH3BH3 data.PNG]]

[[File:NH3BH3 Con.PNG]]

The optimisation file is liked to [[Media:NH3BH3OP2.LOG| here]]

[[File:NH3BH3 low freq1.PNG]]

<jmol><jmolApplet>
<title>Ammonia Borane</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Calculation process ===

E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol

E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol

E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol

ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol

The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?

= Borone tribromide =

1. RB3LYP/GEN:

[[File:BBr3 data.PNG]]

[[File:BBr3 converge.PNG]]

[[File:BBr3 low frequency.PNG]]

The optimisation file is liked to [[Media:Haoyuan BBr3 GEN OP finished.log| here]]

<jmol><jmolApplet>
<title>Boron tribromide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BBr3 GEN Frequency finished.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ Vibrational Information
! Mode !! Vibration !! Intensity !! Symmetry !! IR Active !! Type
|-
| 1 || 156 || 145 || E' || NO || asymmetric stretch
|-
| 2 || 156 || 13 || E' || NO || asymmetric stretch
|-
| 3 || 268 || 13 || A1' || NO || symmetric stretch
|-
| 4 || 378 || 1 || A2'' || Yes || out-of-plane bend
|-
| 5 || 763 || 0 || E' || Yes || bend
|-
| 6 || 763 || 0 || E' || Yes || bend
|}

[[File:IR spectrum BBr3.PNG|thumb|centre|The IR spectrum of Borone tribromide|550px]]

The pps-optimisation of BBr3: {{DOI|10042/202437}}

The pps-frequency of BBr3: {{DOI|10042/202439}}

== '''Project of aromaticity''' ==
=== Optimization of Benzene ===

1.RB3YLP/6-31G:

[[File:Haoyuan Benzene 6-31G OP-finished.PNG]]

[[File:Haoyuan Benzene converge.PNG]]

[[File:Haoyuan Benzene Lowfrequency2.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BENZENE 6-31G OP1.LOG| here]]

<jmol><jmolApplet>
<title>Benzene</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BENZENE 6-31G FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Borazine ==

1.RB3YLP/6-31G:

[[File:Haoyuan Borazine data.PNG]]

[[File:Haoyuan Borazine converge.PNG]]

[[File:Haoyuan Borazine Lowfrequency.PNG]]

The optimisation file is liked to [[Media:HAOYUAN BORAZINE OP2.LOG| here]]

<jmol><jmolApplet>
<title>Borazine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HAOYUAN BORAZINE FREQUENCY3.LOG</uploadedFileContents>
</jmolApplet></jmol>

== The Natural Bond Orbital analysis ==

[[File:NBO analysis.PNG]][[File:NBO analysis Borazine.PNG|313px]]

The charge of carbon in the benzene: -0.239

The charge of hydrogen in the benzene: 0.239

The charge of boron in the borazine: 0.747

The charge of hydrogen in the borazine: -1.102

The charge of nitrogen in the borazine: -0.077 and 0.432