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Styrene
The geometry optimization for the energy
levels; 6-21G, 6-31G, and DZV. The diagrams for those models are shown
below. The bond lengths and bond angles are both shown on separate
models. Bond lengths found in the Handbook of Chemistry and Physics 66th
edition (CRC), says that there is an average bond length of 1.395
angstroms for the aromatic carbon to carbon bonds, 1.084 angstroms for
the carbon to hydrogen bonds in the aromatic. For the substituent on the
aromatic ring the CRC says that the bond length from the aromatic
carbon to the closest carbon should be 1.530 angstroms, the simple
carbon to carbon double bond is 1.337 angstroms, and the carbon to
hydrogen bonds should be 1.091 angstroms.
The CRC averages mostly agree with our diagrams with
the biggest difference is our 1.47 angstrom aromatic carbon to non
aromatic carbon bond compared to the literature 1.530 angstroms.
All three diagrams look identical with similar bond
lengths with error factored in. The DVZ model was used for future
quantum calculations because of its data set optimization.
The bond lengths for 6-21G, 6-31G, and DZV for Styrene.
These are the separate models for the bond angles for 6-21G, 6-31G, and
DZV calculated from the exact same models used for their respective
bond length calculations.
The bond angles for 6-21G, 6-31G, and DZV for Styrene.
This
model is showing the highest occupied molecular orbital (HOMO) for the
Styrene. The HOMO for Styrene was found to be at orbital 28.
As for
the lowest unoccupied molecular orbital (LUMO) for Styrene. The LUMO
for Styrene was found to be at 29, which is simply found by taking the
HOMO and adding an orbital because the LUMO will be higher in energy
than the HOMO.
This is the electrostatic potential of the Styrene molecule. The red
zone represents the lowest electrostatic potential and blue represents
the highest electrostatic potential. Intermediate colors represents
intermediate potential respectively.
The partial atomic charge on each atom is shown in
this diagram. They are created by the asymmetric distribution of
electrons in a chemical bond.
The vibration frequencies were calculated from the DVZ vibration
calculation. These vibrations correspond to an IR spectrum from the
National Institute of standards and technology (NIST). The IR spectrum
is shown below in Figure 1.
Figure 1: IR spectrum of Styrene. Spectrum spans from 500 to 4000 cm^-1
IR vibration showing carbon to hydrogen stretching.
IR vibration showing carbon to hydrogen waggling in plane with the molecule.
Another IR vibration showing carbon to
hydrogen waggling also in plane with the molecule as well as stretching
in the ethyl group.
Again, another IR vibration showing carbon to hydrogen waggling also in plane with the molecule.
IR vibration showing the some major flexing in the aromatic ring.
A UV-Vis spectrum was collected from NIST as
well as seen below in Figure 2. The UV peaks were calculated and are
shown in Table 1.
Table 1:The calculated values for peaks on a
UV-Vis spectra. The oscillator strength shows the probability of the
peak being on the graph, the valves found needed to be significantly
greater than zero (>0.5) to correspond to relevant data.
Oscillator Strength (Unitless)
|
Wavelength nanometers (nm)
|
0.714662
|
171.01268
|
1.004786
|
159.36272
|
0.580282
|
138.99573
|
Figure 2: UV-Vis spectrum found from NIST. Spectrum shows a broad peak from 225 nm to 265 nm.
The dipole moment was calculated using each of the
three models; 6-21G, 6-31G, and DZV. The known dipole moment is ~0.13
debye, not surprising because of the simplicity of the molecule and that
the small dipole moment can be attributed to the lack of symmetry. Our
data reflects this lack of dipole moment with our avaerge from the
different models ued for the quantum calculations averaging around
that 0.13 debye known number. Our individual dipole moments can be seen
in Table 2.
Styrene PE3 Cal.
|
0.004653 debye
|
Styrene AM1 Cal.
|
0.005926 debye
|
Styrene 6-21G Cal.
|
0.122438 debye
|
Styrene 6-31G Cal.
|
0.164162 debye
|
Styrene DZV Cal.
|
0.179910 debye
|
Based on a template by A. Herráez and J. Gutow
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