Ethylbenzene
The buttons will change the display to the right.
Below is a table of selected bond lengths and angles.
|
3-21G |
6-31G |
DZV |
Literature |
| C-C(ring) |
1.3922 |
1.3954 |
1.4033 |
1.399** |
| Tertiary carbon, angle exterior to ring |
118.55 |
118.81 |
118.87 |
|
| Tertiary carbon, angle interior to ring |
122.90 |
122.38 |
122.26 |
|
Table 7 - Selected bond lengths and angles. **taken from benzene
1.
Again we see the smaller 6-31G basis set producing values closer to
those measured.
Press the button below to display ethylbenzene's generated HOMO.
Displayed is the pi bonds about the conjugated ring.
The button below will display the vibrational motion associated with
820.05 cm^-1, and can be attributed to rotation of the conjugated ring
carbons.
The motion associated with 901.9cm^-1 can be displayed by pressing the
button below. The motion is the rotation of hydrogen atoms about
the conjugated ring.
Press the button below to show the motion associated with 3288.34 cm^-1
and it can be attributed to C-H stretching.
Below is the button for 3416.72 cm^-1. vibrations
Ultraviolet visual range electronic excitation wavenumbers were
calculated and range from 52000 cm^-1 to 89000 cm^-1. A study by
Etzkorn published in Atmospheric Environment reports uv vis wavenumbers
ranging from 38000 cm^-1 to 39000 cm^-1
4.
(1) Lide, D. R.,
CRC Handbook of Chemistry and Physics, 77th Edition, CRC Press,
1996-1997.
(4) Etzkorn, T; Klotz, B; et al. Atmospheric Environment. 33, 525-540
1999.
Based on template by A. Herr‡ez as modified by J. Gutow
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