File:Zihang NCH34 E2.PNG

2019-05-16T19:22:32Z

Zz1617:

MRD:zz171601327485

2019-05-16T19:16:36Z

Zz1617: /* Electron Distributions */

== BH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:BH3_SUMMARY_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000203 0.000450 YES
RMS Force 0.000098 0.000300 YES
Maximum Displacement 0.000736 0.001800 YES
RMS Displacement 0.000394 0.001200 YES

Low frequencies --- -0.2263 -0.1037 -0.0054 47.9770 49.0378 49.0383
Low frequencies --- 1163.7209 1213.6704 1213.6731
</pre>

Frequency analysis log file: [[Media: ZIHANG_BH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3-2_ZIHANG.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
|+
|-
|wavenumber (cm-1) || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1164
|92
|A2
|yes
|out-of-plane bend
|-
|1214
|14
|E
|yes
|bend
|-
|1214
|14
|E
|yes
|bend
|-
|2580
|0
|A1
|no
|symmetric stretch
|-
|2713
|126
|E
|yes
|asymmetric stretch
|-
|2713
|126
|E
|yes
|asymmetric stretch
|}

[[File:BH3_IR_Zihang.PNG|thumb|none|IR Spectrum of BH3]]

There are only three peaks shown in IR spectrum because some vibrations have the same frequencies (i.e. two vibrations have frequency 1214 cm-1, two vibrations have frequency 2713 cm-1). Also, the vibration with frequency 2580 cm-1 is IR inactive because it has 0 intensity. Therefore, only three peaks are shown in the IR spectrum.

[[File:BH3_MO_Zihang.png|thumb|none|MO Diagram of BH3 [1] ]]

There is no significant difference between the real and LCAO MOs. This means that the LCAO MOs are quite accurate and can be very useful for predicting the real MOs.

== NH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:NH3_OPT_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

Low frequencies --- -0.0138 -0.0032 0.0018 7.0783 8.0932 8.0937
Low frequencies --- 1089.3840 1693.9368 1693.9368
</pre>

Frequency analysis log file: [[Media: ZIHANG_NH3_FRE2.LOG]]

<jmol><jmolApplet>
<title>optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_NH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

== NH3BH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:NH3BH3_Zihangz.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000123 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000515 0.001800 YES
RMS Displacement 0.000296 0.001200 YES

Low frequencies --- -0.0011 -0.0011 -0.0006 15.6363 23.5923 41.3779
Low frequencies --- 266.1209 632.2723 639.6323

</pre>

Frequency analysis log file: [[Media: NH3BH3_ZIHANG_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised NH3BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_ZIHANG.LOG</uploadedFileContents>
</jmolApplet></jmol>

E(NH3) = -56.55777 a.u.
E(BH3) = -26.61532 a.u.
E(NH3BH3) = -83.22469 a.u.
ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]= -0.0516 a.u. = -135 kJ/mol

Therefore, according to the calculations above, the bond energy for B-N dative bond is 135 kJ/mol. This is a relatively weak bond, as comparing to C-H bond (413 kJ/mol) and C-C bond (348 kJ/mol) [2].

== NI3 ==
'''B3LYP/6-31G(d,p)LANL2DZ'''

[[File:NI3_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000667 0.001800 YES
RMS Displacement 0.000490 0.001200 YES

Low frequencies --- -12.3847 -12.3783 -5.6131 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333

</pre>

Frequency analysis log file: [[Media: ZIHANG_NI3_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised NI3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_NI3_OPT-4.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimised N-I bond length is 2.184 Å.

== Mini Project: Ionic Liquids: Designer Solvents ==
=== [N(CH3)4]+ ===

'''B3LYP/6-31G level (d,p)'''

[[File:N(CH3)4+_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.001078 0.001800 YES
RMS Displacement 0.000298 0.001200 YES

Low frequencies --- -9.6080 -7.4402 -2.9397 0.0006 0.0009 0.0010
Low frequencies --- 182.2031 288.2799 288.4042
</pre>

Frequency analysis log file: [[Media: ZIHANG_N(CH3)4_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised [N(CH3)4]+ molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_N(CH3)4_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== [P(CH3)4]+ ===

'''B3LYP/6-31G(d,p)LANL2DZ '''

[[File:N(CH3)4++_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000133 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000720 0.001800 YES
RMS Displacement 0.000300 0.001200 YES

Low frequencies --- 0.0030 0.0034 0.0035 26.4145 26.4145 26.4145
Low frequencies --- 161.2036 195.6575 195.6575
</pre>

Frequency analysis log file: [[Media: TEST4.LOG]]

<jmol><jmolApplet>
<title>optimised [P(CH3)4]+ molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TEST2.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Electron Distributions ===

[[File: Zihang_NCH34_E1.PNG|thumb|none|electron distribution of N(CH3)4 +]]

[[File: Zihang_PCH34_E1.PNG|thumb|none|electron distribution of P(CH3)4 +]]

=== Molecular Orbitals ===

== References ==

[1] From Course: Molecular Orbitals in Inorganic Chemistry (Dr P. Hunt), tutorial sheet.

[2] Bond energies obtained from the website: https://www.kentchemistry.com/links/Kinetics/BondEnergy.htm

[3]

MRD:zz171601327485

2019-05-16T19:15:13Z

Zz1617: /* Mini Project: Ionic Liquids: Designer Solvents */

== BH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:BH3_SUMMARY_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000203 0.000450 YES
RMS Force 0.000098 0.000300 YES
Maximum Displacement 0.000736 0.001800 YES
RMS Displacement 0.000394 0.001200 YES

Low frequencies --- -0.2263 -0.1037 -0.0054 47.9770 49.0378 49.0383
Low frequencies --- 1163.7209 1213.6704 1213.6731
</pre>

Frequency analysis log file: [[Media: ZIHANG_BH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3-2_ZIHANG.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
|+
|-
|wavenumber (cm-1) || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1164
|92
|A2
|yes
|out-of-plane bend
|-
|1214
|14
|E
|yes
|bend
|-
|1214
|14
|E
|yes
|bend
|-
|2580
|0
|A1
|no
|symmetric stretch
|-
|2713
|126
|E
|yes
|asymmetric stretch
|-
|2713
|126
|E
|yes
|asymmetric stretch
|}

[[File:BH3_IR_Zihang.PNG|thumb|none|IR Spectrum of BH3]]

There are only three peaks shown in IR spectrum because some vibrations have the same frequencies (i.e. two vibrations have frequency 1214 cm-1, two vibrations have frequency 2713 cm-1). Also, the vibration with frequency 2580 cm-1 is IR inactive because it has 0 intensity. Therefore, only three peaks are shown in the IR spectrum.

[[File:BH3_MO_Zihang.png|thumb|none|MO Diagram of BH3 [1] ]]

There is no significant difference between the real and LCAO MOs. This means that the LCAO MOs are quite accurate and can be very useful for predicting the real MOs.

== NH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:NH3_OPT_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

Low frequencies --- -0.0138 -0.0032 0.0018 7.0783 8.0932 8.0937
Low frequencies --- 1089.3840 1693.9368 1693.9368
</pre>

Frequency analysis log file: [[Media: ZIHANG_NH3_FRE2.LOG]]

<jmol><jmolApplet>
<title>optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_NH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

== NH3BH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:NH3BH3_Zihangz.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000123 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000515 0.001800 YES
RMS Displacement 0.000296 0.001200 YES

Low frequencies --- -0.0011 -0.0011 -0.0006 15.6363 23.5923 41.3779
Low frequencies --- 266.1209 632.2723 639.6323

</pre>

Frequency analysis log file: [[Media: NH3BH3_ZIHANG_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised NH3BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_ZIHANG.LOG</uploadedFileContents>
</jmolApplet></jmol>

E(NH3) = -56.55777 a.u.
E(BH3) = -26.61532 a.u.
E(NH3BH3) = -83.22469 a.u.
ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]= -0.0516 a.u. = -135 kJ/mol

Therefore, according to the calculations above, the bond energy for B-N dative bond is 135 kJ/mol. This is a relatively weak bond, as comparing to C-H bond (413 kJ/mol) and C-C bond (348 kJ/mol) [2].

== NI3 ==
'''B3LYP/6-31G(d,p)LANL2DZ'''

[[File:NI3_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000667 0.001800 YES
RMS Displacement 0.000490 0.001200 YES

Low frequencies --- -12.3847 -12.3783 -5.6131 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333

</pre>

Frequency analysis log file: [[Media: ZIHANG_NI3_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised NI3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_NI3_OPT-4.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimised N-I bond length is 2.184 Å.

== Mini Project: Ionic Liquids: Designer Solvents ==
=== [N(CH3)4]+ ===

'''B3LYP/6-31G level (d,p)'''

[[File:N(CH3)4+_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.001078 0.001800 YES
RMS Displacement 0.000298 0.001200 YES

Low frequencies --- -9.6080 -7.4402 -2.9397 0.0006 0.0009 0.0010
Low frequencies --- 182.2031 288.2799 288.4042
</pre>

Frequency analysis log file: [[Media: ZIHANG_N(CH3)4_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised [N(CH3)4]+ molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_N(CH3)4_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== [P(CH3)4]+ ===

'''B3LYP/6-31G(d,p)LANL2DZ '''

[[File:N(CH3)4++_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000133 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000720 0.001800 YES
RMS Displacement 0.000300 0.001200 YES

Low frequencies --- 0.0030 0.0034 0.0035 26.4145 26.4145 26.4145
Low frequencies --- 161.2036 195.6575 195.6575
</pre>

Frequency analysis log file: [[Media: TEST4.LOG]]

<jmol><jmolApplet>
<title>optimised [P(CH3)4]+ molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TEST2.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Electron Distributions ===

[[File: Zihang_NCH34_E1.PNG|none|electron distribution of N(CH3)4 +]]
[[File: Zihang_PCH34_E1.PNG|none|electron distribution of P(CH3)4 +]]

=== Molecular Orbitals ===

== References ==

[1] From Course: Molecular Orbitals in Inorganic Chemistry (Dr P. Hunt), tutorial sheet.

[2] Bond energies obtained from the website: https://www.kentchemistry.com/links/Kinetics/BondEnergy.htm

[3]

MRD:zz171601327485

2019-05-16T19:13:23Z

Zz1617: /* Mini Project: Ionic Liquids: Designer Solvents */

== BH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:BH3_SUMMARY_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000203 0.000450 YES
RMS Force 0.000098 0.000300 YES
Maximum Displacement 0.000736 0.001800 YES
RMS Displacement 0.000394 0.001200 YES

Low frequencies --- -0.2263 -0.1037 -0.0054 47.9770 49.0378 49.0383
Low frequencies --- 1163.7209 1213.6704 1213.6731
</pre>

Frequency analysis log file: [[Media: ZIHANG_BH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3-2_ZIHANG.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
|+
|-
|wavenumber (cm-1) || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1164
|92
|A2
|yes
|out-of-plane bend
|-
|1214
|14
|E
|yes
|bend
|-
|1214
|14
|E
|yes
|bend
|-
|2580
|0
|A1
|no
|symmetric stretch
|-
|2713
|126
|E
|yes
|asymmetric stretch
|-
|2713
|126
|E
|yes
|asymmetric stretch
|}

[[File:BH3_IR_Zihang.PNG|thumb|none|IR Spectrum of BH3]]

There are only three peaks shown in IR spectrum because some vibrations have the same frequencies (i.e. two vibrations have frequency 1214 cm-1, two vibrations have frequency 2713 cm-1). Also, the vibration with frequency 2580 cm-1 is IR inactive because it has 0 intensity. Therefore, only three peaks are shown in the IR spectrum.

[[File:BH3_MO_Zihang.png|thumb|none|MO Diagram of BH3 [1] ]]

There is no significant difference between the real and LCAO MOs. This means that the LCAO MOs are quite accurate and can be very useful for predicting the real MOs.

== NH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:NH3_OPT_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

Low frequencies --- -0.0138 -0.0032 0.0018 7.0783 8.0932 8.0937
Low frequencies --- 1089.3840 1693.9368 1693.9368
</pre>

Frequency analysis log file: [[Media: ZIHANG_NH3_FRE2.LOG]]

<jmol><jmolApplet>
<title>optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_NH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

== NH3BH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:NH3BH3_Zihangz.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000123 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000515 0.001800 YES
RMS Displacement 0.000296 0.001200 YES

Low frequencies --- -0.0011 -0.0011 -0.0006 15.6363 23.5923 41.3779
Low frequencies --- 266.1209 632.2723 639.6323

</pre>

Frequency analysis log file: [[Media: NH3BH3_ZIHANG_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised NH3BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_ZIHANG.LOG</uploadedFileContents>
</jmolApplet></jmol>

E(NH3) = -56.55777 a.u.
E(BH3) = -26.61532 a.u.
E(NH3BH3) = -83.22469 a.u.
ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]= -0.0516 a.u. = -135 kJ/mol

Therefore, according to the calculations above, the bond energy for B-N dative bond is 135 kJ/mol. This is a relatively weak bond, as comparing to C-H bond (413 kJ/mol) and C-C bond (348 kJ/mol) [2].

== NI3 ==
'''B3LYP/6-31G(d,p)LANL2DZ'''

[[File:NI3_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000667 0.001800 YES
RMS Displacement 0.000490 0.001200 YES

Low frequencies --- -12.3847 -12.3783 -5.6131 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333

</pre>

Frequency analysis log file: [[Media: ZIHANG_NI3_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised NI3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_NI3_OPT-4.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimised N-I bond length is 2.184 Å.

== Mini Project: Ionic Liquids: Designer Solvents ==
=== [N(CH3)4]+ ===

'''B3LYP/6-31G level (d,p)'''

[[File:N(CH3)4+_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.001078 0.001800 YES
RMS Displacement 0.000298 0.001200 YES

Low frequencies --- -9.6080 -7.4402 -2.9397 0.0006 0.0009 0.0010
Low frequencies --- 182.2031 288.2799 288.4042
</pre>

Frequency analysis log file: [[Media: ZIHANG_N(CH3)4_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised [N(CH3)4]+ molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_N(CH3)4_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== [P(CH3)4]+ ===

'''B3LYP/6-31G(d,p)LANL2DZ '''

[[File:N(CH3)4++_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000133 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000720 0.001800 YES
RMS Displacement 0.000300 0.001200 YES

Low frequencies --- 0.0030 0.0034 0.0035 26.4145 26.4145 26.4145
Low frequencies --- 161.2036 195.6575 195.6575
</pre>

Frequency analysis log file: [[Media: TEST4.LOG]]

<jmol><jmolApplet>
<title>optimised [P(CH3)4]+ molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TEST2.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File: Zihang_NH34_E1.PNG|none|electron distribution of N(CH3)4 +]]
[[File: Zihang_PH34_E1.PNG|none|electron distribution of P(CH3)4 +]]

== References ==

[1] From Course: Molecular Orbitals in Inorganic Chemistry (Dr P. Hunt), tutorial sheet.

[2] Bond energies obtained from the website: https://www.kentchemistry.com/links/Kinetics/BondEnergy.htm

[3]

2019-05-16T17:43:28Z

Zz1617:

MRD:zz171601327485

2019-05-16T17:37:35Z

Zz1617: /* [P(CH3)4]+ */

== BH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:BH3_SUMMARY_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000203 0.000450 YES
RMS Force 0.000098 0.000300 YES
Maximum Displacement 0.000736 0.001800 YES
RMS Displacement 0.000394 0.001200 YES

Low frequencies --- -0.2263 -0.1037 -0.0054 47.9770 49.0378 49.0383
Low frequencies --- 1163.7209 1213.6704 1213.6731
</pre>

Frequency analysis log file: [[Media: ZIHANG_BH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3-2_ZIHANG.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
|+
|-
|wavenumber (cm-1) || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1164
|92
|A2
|yes
|out-of-plane bend
|-
|1214
|14
|E
|yes
|bend
|-
|1214
|14
|E
|yes
|bend
|-
|2580
|0
|A1
|no
|symmetric stretch
|-
|2713
|126
|E
|yes
|asymmetric stretch
|-
|2713
|126
|E
|yes
|asymmetric stretch
|}

[[File:BH3_IR_Zihang.PNG|thumb|none|IR Spectrum of BH3]]

There are only three peaks shown in IR spectrum because some vibrations have the same frequencies (i.e. two vibrations have frequency 1214 cm-1, two vibrations have frequency 2713 cm-1). Also, the vibration with frequency 2580 cm-1 is IR inactive because it has 0 intensity. Therefore, only three peaks are shown in the IR spectrum.

[[File:BH3_MO_Zihang.png|thumb|none|MO Diagram of BH3 [1] ]]

There is no significant difference between the real and LCAO MOs. This means that the LCAO MOs are quite accurate and can be very useful for predicting the real MOs.

== NH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:NH3_OPT_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

Low frequencies --- -0.0138 -0.0032 0.0018 7.0783 8.0932 8.0937
Low frequencies --- 1089.3840 1693.9368 1693.9368
</pre>

Frequency analysis log file: [[Media: ZIHANG_NH3_FRE2.LOG]]

<jmol><jmolApplet>
<title>optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_NH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

== NH3BH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:NH3BH3_Zihangz.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000123 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000515 0.001800 YES
RMS Displacement 0.000296 0.001200 YES

Low frequencies --- -0.0011 -0.0011 -0.0006 15.6363 23.5923 41.3779
Low frequencies --- 266.1209 632.2723 639.6323

</pre>

Frequency analysis log file: [[Media: NH3BH3_ZIHANG_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_ZIHANG.LOG</uploadedFileContents>
</jmolApplet></jmol>

E(NH3) = -56.55777 a.u.
E(BH3) = -26.61532 a.u.
E(NH3BH3) = -83.22469 a.u.
ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]= -0.0516 a.u. = -135 kJ/mol

Therefore, according to the calculations above, the bond energy for B-N dative bond is 135 kJ/mol. This is a relatively weak bond, as comparing to C-H bond (413 kJ/mol) and C-C bond (348 kJ/mol) [2].

== NI3 ==
'''B3LYP/6-31G(d,p)LANL2DZ'''

[[File:NI3_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000667 0.001800 YES
RMS Displacement 0.000490 0.001200 YES

Low frequencies --- -12.3847 -12.3783 -5.6131 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333

</pre>

Frequency analysis log file: [[Media: ZIHANG_NI3_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_NI3_OPT-4.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimised N-I bond length is 2.184 Å.

== Mini Project: Ionic Liquids: Designer Solvents ==
=== [N(CH3)4]+ ===

'''B3LYP/6-31G level (d,p)'''

[[File:N(CH3)4+_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.001078 0.001800 YES
RMS Displacement 0.000298 0.001200 YES

Low frequencies --- -9.6080 -7.4402 -2.9397 0.0006 0.0009 0.0010
Low frequencies --- 182.2031 288.2799 288.4042
</pre>

Frequency analysis log file: [[Media: ZIHANG_N(CH3)4_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_N(CH3)4_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== [P(CH3)4]+ ===

'''B3LYP/6-31G(d,p)LANL2DZ '''

[[File:PCH34_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000104 0.000450 YES
RMS Force 0.000029 0.000300 YES
Maximum Displacement 0.000579 0.001800 YES
RMS Displacement 0.000250 0.001200 YES

Low frequencies --- -9.6080 -7.4402 -2.9397 0.0006 0.0009 0.0010
Low frequencies --- 182.2031 288.2799 288.4042
</pre>

Frequency analysis log file: [[Media: ZIHANG_N(CH3)4_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_N(CH3)4_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

== References ==

[1] From Course: Molecular Orbitals in Inorganic Chemistry (Dr P. Hunt), tutorial sheet.

[2] Bond energies obtained from the website: https://www.kentchemistry.com/links/Kinetics/BondEnergy.htm

[3]

MRD:zz171601327485

2019-05-16T17:37:05Z

Zz1617: /* NI3 */

== BH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:BH3_SUMMARY_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000203 0.000450 YES
RMS Force 0.000098 0.000300 YES
Maximum Displacement 0.000736 0.001800 YES
RMS Displacement 0.000394 0.001200 YES

Low frequencies --- -0.2263 -0.1037 -0.0054 47.9770 49.0378 49.0383
Low frequencies --- 1163.7209 1213.6704 1213.6731
</pre>

Frequency analysis log file: [[Media: ZIHANG_BH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3-2_ZIHANG.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
|+
|-
|wavenumber (cm-1) || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1164
|92
|A2
|yes
|out-of-plane bend
|-
|1214
|14
|E
|yes
|bend
|-
|1214
|14
|E
|yes
|bend
|-
|2580
|0
|A1
|no
|symmetric stretch
|-
|2713
|126
|E
|yes
|asymmetric stretch
|-
|2713
|126
|E
|yes
|asymmetric stretch
|}

[[File:BH3_IR_Zihang.PNG|thumb|none|IR Spectrum of BH3]]

There are only three peaks shown in IR spectrum because some vibrations have the same frequencies (i.e. two vibrations have frequency 1214 cm-1, two vibrations have frequency 2713 cm-1). Also, the vibration with frequency 2580 cm-1 is IR inactive because it has 0 intensity. Therefore, only three peaks are shown in the IR spectrum.

[[File:BH3_MO_Zihang.png|thumb|none|MO Diagram of BH3 [1] ]]

There is no significant difference between the real and LCAO MOs. This means that the LCAO MOs are quite accurate and can be very useful for predicting the real MOs.

== NH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:NH3_OPT_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

Low frequencies --- -0.0138 -0.0032 0.0018 7.0783 8.0932 8.0937
Low frequencies --- 1089.3840 1693.9368 1693.9368
</pre>

Frequency analysis log file: [[Media: ZIHANG_NH3_FRE2.LOG]]

<jmol><jmolApplet>
<title>optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_NH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

== NH3BH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:NH3BH3_Zihangz.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000123 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000515 0.001800 YES
RMS Displacement 0.000296 0.001200 YES

Low frequencies --- -0.0011 -0.0011 -0.0006 15.6363 23.5923 41.3779
Low frequencies --- 266.1209 632.2723 639.6323

</pre>

Frequency analysis log file: [[Media: NH3BH3_ZIHANG_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_ZIHANG.LOG</uploadedFileContents>
</jmolApplet></jmol>

E(NH3) = -56.55777 a.u.
E(BH3) = -26.61532 a.u.
E(NH3BH3) = -83.22469 a.u.
ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]= -0.0516 a.u. = -135 kJ/mol

Therefore, according to the calculations above, the bond energy for B-N dative bond is 135 kJ/mol. This is a relatively weak bond, as comparing to C-H bond (413 kJ/mol) and C-C bond (348 kJ/mol) [2].

== NI3 ==
'''B3LYP/6-31G(d,p)LANL2DZ'''

[[File:NI3_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000667 0.001800 YES
RMS Displacement 0.000490 0.001200 YES

Low frequencies --- -12.3847 -12.3783 -5.6131 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333

</pre>

Frequency analysis log file: [[Media: ZIHANG_NI3_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_NI3_OPT-4.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimised N-I bond length is 2.184 Å.

== Mini Project: Ionic Liquids: Designer Solvents ==
=== [N(CH3)4]+ ===

'''B3LYP/6-31G level (d,p)'''

[[File:N(CH3)4+_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.001078 0.001800 YES
RMS Displacement 0.000298 0.001200 YES

Low frequencies --- -9.6080 -7.4402 -2.9397 0.0006 0.0009 0.0010
Low frequencies --- 182.2031 288.2799 288.4042
</pre>

Frequency analysis log file: [[Media: ZIHANG_N(CH3)4_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_N(CH3)4_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== [P(CH3)4]+ ===

'''B3LYP/6-31G(d,p)LANL2DZ '''

[[File:N(CH3)4+_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000104 0.000450 YES
RMS Force 0.000029 0.000300 YES
Maximum Displacement 0.000579 0.001800 YES
RMS Displacement 0.000250 0.001200 YES

Low frequencies --- -9.6080 -7.4402 -2.9397 0.0006 0.0009 0.0010
Low frequencies --- 182.2031 288.2799 288.4042
</pre>

Frequency analysis log file: [[Media: ZIHANG_N(CH3)4_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_N(CH3)4_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

== References ==

[1] From Course: Molecular Orbitals in Inorganic Chemistry (Dr P. Hunt), tutorial sheet.

[2] Bond energies obtained from the website: https://www.kentchemistry.com/links/Kinetics/BondEnergy.htm

[3]

File:PCH34 Zihang.PNG

2019-05-16T17:36:32Z

Zz1617:

MRD:zz171601327485

2019-05-16T17:35:33Z

Zz1617: /* [P(CH3)4]+ */

== BH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:BH3_SUMMARY_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000203 0.000450 YES
RMS Force 0.000098 0.000300 YES
Maximum Displacement 0.000736 0.001800 YES
RMS Displacement 0.000394 0.001200 YES

Low frequencies --- -0.2263 -0.1037 -0.0054 47.9770 49.0378 49.0383
Low frequencies --- 1163.7209 1213.6704 1213.6731
</pre>

Frequency analysis log file: [[Media: ZIHANG_BH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3-2_ZIHANG.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
|+
|-
|wavenumber (cm-1) || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1164
|92
|A2
|yes
|out-of-plane bend
|-
|1214
|14
|E
|yes
|bend
|-
|1214
|14
|E
|yes
|bend
|-
|2580
|0
|A1
|no
|symmetric stretch
|-
|2713
|126
|E
|yes
|asymmetric stretch
|-
|2713
|126
|E
|yes
|asymmetric stretch
|}

[[File:BH3_IR_Zihang.PNG|thumb|none|IR Spectrum of BH3]]

There are only three peaks shown in IR spectrum because some vibrations have the same frequencies (i.e. two vibrations have frequency 1214 cm-1, two vibrations have frequency 2713 cm-1). Also, the vibration with frequency 2580 cm-1 is IR inactive because it has 0 intensity. Therefore, only three peaks are shown in the IR spectrum.

[[File:BH3_MO_Zihang.png|thumb|none|MO Diagram of BH3 [1] ]]

There is no significant difference between the real and LCAO MOs. This means that the LCAO MOs are quite accurate and can be very useful for predicting the real MOs.

== NH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:NH3_OPT_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

Low frequencies --- -0.0138 -0.0032 0.0018 7.0783 8.0932 8.0937
Low frequencies --- 1089.3840 1693.9368 1693.9368
</pre>

Frequency analysis log file: [[Media: ZIHANG_NH3_FRE2.LOG]]

<jmol><jmolApplet>
<title>optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_NH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

== NH3BH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:NH3BH3_Zihangz.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000123 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000515 0.001800 YES
RMS Displacement 0.000296 0.001200 YES

Low frequencies --- -0.0011 -0.0011 -0.0006 15.6363 23.5923 41.3779
Low frequencies --- 266.1209 632.2723 639.6323

</pre>

Frequency analysis log file: [[Media: NH3BH3_ZIHANG_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_ZIHANG.LOG</uploadedFileContents>
</jmolApplet></jmol>

E(NH3) = -56.55777 a.u.
E(BH3) = -26.61532 a.u.
E(NH3BH3) = -83.22469 a.u.
ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]= -0.0516 a.u. = -135 kJ/mol

Therefore, according to the calculations above, the bond energy for B-N dative bond is 135 kJ/mol. This is a relatively weak bond, as comparing to C-H bond (413 kJ/mol) and C-C bond (348 kJ/mol) [2].

== NI3 ==
B3LYP/6-31G(d,p)LANL2DZ

[[File:NI3_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000667 0.001800 YES
RMS Displacement 0.000490 0.001200 YES

Low frequencies --- -12.3847 -12.3783 -5.6131 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333

</pre>

Frequency analysis log file: [[Media: ZIHANG_NI3_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_NI3_OPT-4.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimised N-I bond length is 2.184 Å.

== Mini Project: Ionic Liquids: Designer Solvents ==
=== [N(CH3)4]+ ===

'''B3LYP/6-31G level (d,p)'''

[[File:N(CH3)4+_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.001078 0.001800 YES
RMS Displacement 0.000298 0.001200 YES

Low frequencies --- -9.6080 -7.4402 -2.9397 0.0006 0.0009 0.0010
Low frequencies --- 182.2031 288.2799 288.4042
</pre>

Frequency analysis log file: [[Media: ZIHANG_N(CH3)4_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_N(CH3)4_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== [P(CH3)4]+ ===

'''B3LYP/6-31G(d,p)LANL2DZ '''

[[File:N(CH3)4+_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000104 0.000450 YES
RMS Force 0.000029 0.000300 YES
Maximum Displacement 0.000579 0.001800 YES
RMS Displacement 0.000250 0.001200 YES

Low frequencies --- -9.6080 -7.4402 -2.9397 0.0006 0.0009 0.0010
Low frequencies --- 182.2031 288.2799 288.4042
</pre>

Frequency analysis log file: [[Media: ZIHANG_N(CH3)4_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_N(CH3)4_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

== References ==

[1] From Course: Molecular Orbitals in Inorganic Chemistry (Dr P. Hunt), tutorial sheet.

[2] Bond energies obtained from the website: https://www.kentchemistry.com/links/Kinetics/BondEnergy.htm

[3]

MRD:zz171601327485

2019-05-16T17:34:56Z

Zz1617: /* [p(CH3)4]+ */

== BH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:BH3_SUMMARY_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000203 0.000450 YES
RMS Force 0.000098 0.000300 YES
Maximum Displacement 0.000736 0.001800 YES
RMS Displacement 0.000394 0.001200 YES

Low frequencies --- -0.2263 -0.1037 -0.0054 47.9770 49.0378 49.0383
Low frequencies --- 1163.7209 1213.6704 1213.6731
</pre>

Frequency analysis log file: [[Media: ZIHANG_BH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3-2_ZIHANG.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
|+
|-
|wavenumber (cm-1) || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1164
|92
|A2
|yes
|out-of-plane bend
|-
|1214
|14
|E
|yes
|bend
|-
|1214
|14
|E
|yes
|bend
|-
|2580
|0
|A1
|no
|symmetric stretch
|-
|2713
|126
|E
|yes
|asymmetric stretch
|-
|2713
|126
|E
|yes
|asymmetric stretch
|}

[[File:BH3_IR_Zihang.PNG|thumb|none|IR Spectrum of BH3]]

There are only three peaks shown in IR spectrum because some vibrations have the same frequencies (i.e. two vibrations have frequency 1214 cm-1, two vibrations have frequency 2713 cm-1). Also, the vibration with frequency 2580 cm-1 is IR inactive because it has 0 intensity. Therefore, only three peaks are shown in the IR spectrum.

[[File:BH3_MO_Zihang.png|thumb|none|MO Diagram of BH3 [1] ]]

There is no significant difference between the real and LCAO MOs. This means that the LCAO MOs are quite accurate and can be very useful for predicting the real MOs.

== NH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:NH3_OPT_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

Low frequencies --- -0.0138 -0.0032 0.0018 7.0783 8.0932 8.0937
Low frequencies --- 1089.3840 1693.9368 1693.9368
</pre>

Frequency analysis log file: [[Media: ZIHANG_NH3_FRE2.LOG]]

<jmol><jmolApplet>
<title>optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_NH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

== NH3BH3 ==

'''B3LYP/6-31G level (d,p)'''

[[File:NH3BH3_Zihangz.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000123 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000515 0.001800 YES
RMS Displacement 0.000296 0.001200 YES

Low frequencies --- -0.0011 -0.0011 -0.0006 15.6363 23.5923 41.3779
Low frequencies --- 266.1209 632.2723 639.6323

</pre>

Frequency analysis log file: [[Media: NH3BH3_ZIHANG_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_ZIHANG.LOG</uploadedFileContents>
</jmolApplet></jmol>

E(NH3) = -56.55777 a.u.
E(BH3) = -26.61532 a.u.
E(NH3BH3) = -83.22469 a.u.
ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]= -0.0516 a.u. = -135 kJ/mol

Therefore, according to the calculations above, the bond energy for B-N dative bond is 135 kJ/mol. This is a relatively weak bond, as comparing to C-H bond (413 kJ/mol) and C-C bond (348 kJ/mol) [2].

== NI3 ==
B3LYP/6-31G(d,p)LANL2DZ

[[File:NI3_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000102 0.000450 YES
RMS Force 0.000075 0.000300 YES
Maximum Displacement 0.000667 0.001800 YES
RMS Displacement 0.000490 0.001200 YES

Low frequencies --- -12.3847 -12.3783 -5.6131 -0.0040 0.0194 0.0711
Low frequencies --- 100.9307 100.9314 147.2333

</pre>

Frequency analysis log file: [[Media: ZIHANG_NI3_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_NI3_OPT-4.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimised N-I bond length is 2.184 Å.

== Mini Project: Ionic Liquids: Designer Solvents ==
=== [N(CH3)4]+ ===

'''B3LYP/6-31G level (d,p)'''

[[File:N(CH3)4+_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.001078 0.001800 YES
RMS Displacement 0.000298 0.001200 YES

Low frequencies --- -9.6080 -7.4402 -2.9397 0.0006 0.0009 0.0010
Low frequencies --- 182.2031 288.2799 288.4042
</pre>

Frequency analysis log file: [[Media: ZIHANG_N(CH3)4_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_N(CH3)4_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== [P(CH3)4]+ ===

'''B3LYP/6-31G level (d,p)'''

[[File:N(CH3)4+_Zihang.PNG]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000104 0.000450 YES
RMS Force 0.000029 0.000300 YES
Maximum Displacement 0.000579 0.001800 YES
RMS Displacement 0.000250 0.001200 YES

Low frequencies --- -9.6080 -7.4402 -2.9397 0.0006 0.0009 0.0010
Low frequencies --- 182.2031 288.2799 288.4042
</pre>

Frequency analysis log file: [[Media: ZIHANG_N(CH3)4_FRE.LOG]]

<jmol><jmolApplet>
<title>optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ZIHANG_N(CH3)4_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

== References ==

[1] From Course: Molecular Orbitals in Inorganic Chemistry (Dr P. Hunt), tutorial sheet.

[2] Bond energies obtained from the website: https://www.kentchemistry.com/links/Kinetics/BondEnergy.htm

[3]

MRD:zz171601327485

2019-05-16T16:58:04Z

2019-05-16T16:17:54Z

Zz1617: /* Mini Project: Ionic Liquids: Designer Solvents */

MRD:zz171601327485

2019-05-16T16:17:25Z

Zz1617: /* BH3 */