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The 6-21G is the lowest level of theory that
was used out of the three theories. Each of the theories were used to
calculate bond lengths and angles.
6-31G was the second highest level of theory that was
used. The bond lengths and angles that are found using this theory
should be closer to the theoretical value than the 6-21G theory.
Calculating the total amount of electrons in the
ethylbenzene molecule and dividing it by 2 gave the amount of electrons
in the HOMO. which was found to be 19.
The LUMO was found by adding one electron to the
HOMO, this occurs when the molecule absorbs energy and one electron gets
excited into a higher energy state.
The electrostatic potential shows where the electron
density is on the molecule. The blue shows where the highest
electrostatic potential is on the molecule and the red shows where the
lowest potential is. The intermediate colors show an intermediate
potential.
The partial atomic charges on each atom is shown
below. The partial charges are created when atoms have an asymmetric
distribution of electrons.
Vibrational frequencies were calculated using DZV
which is the highest level of theory. A IR Spectrum was found on NIST
and the major peaks were found and described. Then using the IR peaks
the vibrational frequency movements could be found and shown to better
explain what is actually happening to the molecule.
Figure 1: Theoretical IR spectrum for ethylbenzene found on NIST.
Using the IR the major vibrational frequencies could
be found. Using the DZV vibrational calculations the movements could be
shown for the major vibrations.
At 231 cm^-1
At 151 cm^-1
342 cm^-1
623 cm^-1
799 cm^-1
1047 cm^-1
1500 cm^-1
1608 cm^-1
1799 cm^-1
3203 cm^-1
3380 cm^-1
Table 3: The calculated peaks for UV-vis spectra
Recorded highest oscillator strength.
Oscillator Strength
|
Wavelength (nm)
|
0.02314
|
128.2
|
1.031
|
147.6
|
1.506
|
148.3
|
There was no UV-vis experimental
data available. So we compared our looked at experimental peaks for
Toluene which is a similar molecule.
Table 4: Values for Peaks of Toluene
Log Epsilon
|
Wavelength (nm)
|
2.36
|
253
|
2.42
|
259
|
2.43
|
261
|
2.47
|
268
|
Using the DZV theory, which is the largest theory since it uses the most basis sets in the calculations,
the dipole moment could be found. The experimental value calculated by
DZV theory gave a dipole of 0.416 Debye and the theoretical value was
found on NIST to be 0.417 Debye, which gave an error of 2.4%
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