Anisole
To
intro,
NO,
and
NO2
The calcualtions that were done on this molecule was done using DZV as
the highest basis set
The
bond lengths for anisole as seen in the image to the right has the
lengths in the benzene ring to be very close to each other around
1.39-1.4 Angstoms and the bonds of H to C also are very close
throughout the molecule being 1.07-1.08 Angstroms. The oxygen bond
lengths are 1.38 and 1.43 Angstroms the difference is due to the
dipole. Click image below to see bond lengths.
Anisole bond angles will appear image below is clicked.
Anisole HOMO will appear when image below is clicked.
Anisole vibrational frequency at 877 cm^-1will appear when image below
is clicked.
Anisole vibrational frequency at 1139 cm^-1 will appear when image
below is clicked.
Anisole vibrational frequency at 1360 cm^-1 will appear when image
below is clicked.
Anisole vibrational frequency at 1404 cm^-1 will appear when image
below is clicked.
Anisole vibrational frequency at 1656 cm^-1 will appear when image
below is clicked.
Anisole vibrational frequency at 1796 cm^-1 will appear when image
below is clicked.
Anisole vibrational frequency at 3226 cm^-1 will appear when image
below is clicked.
Anisole vibrational frequency at 3310 cm^-1 will appear when image
below is clicked.
The vibrational frequencies chosen above are
the ones that had the most influence on the molecule based on
comparison with literature values
3.
The table below displayed the UV-visible data of anisole from DZV
calculations.
State
|
excitation energy (cm^-1)
|
oscillator strength
|
1
|
47135.29
|
.062767
|
2
|
49855.20
|
.017951
|
3
|
64331.65
|
1.353540
|
4
|
66424.48
|
1.007804
|
5
|
72857.23
|
.005751
|
6
|
76213.24
|
.002820
|
7
|
76624.72
|
.002910
|
8
|
78685.80
|
.000081
|
9
|
81021.56
|
.029839
|
10
|
81815.56
|
.002773
|
Based on template by A. Herráez as modified by J. Gutow
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to
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...copying
Jmol.js
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JmolApplet.jar
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