p-Xylene
Models were made using the
best
ab initio level
of theory, which was 6-21G, 6-31G and DVZ geometry. The
three different basis are listed with respect to the order
they are listed which is also the same order of measurment
accuracy. All three basis are presented to represent
small variations in measurments from basis to basis thus
providing the need for the largest basis to provide most
accurate results in determining bond angles, lengths and
vibrations.
Just The geometry basis
for the 6-21G measurements. P-Xylene labeled to colaborate
with bond length table.
Table 1: Bond lengths of p-Xylene.
|
Basis Type Bond Length
Measurments (pm) |
| Bonds (pm) |
6-21G |
6-31G |
DVZ |
Literature1 |
| C1-C2 |
139.1 |
139.5 |
140.2 |
140.31 |
| C2-C3 |
138.3 |
138.7 |
139.4 |
140.31 |
| C3-C4 |
138.8 |
139.1 |
139.9 |
140.31 |
| C4-C5 |
138.3 |
138.7 |
139.4 |
140.31 |
| C5-C6 |
139.1 |
139.5 |
140.2 |
140.31 |
| C6-C1 |
138 |
138.3 |
139 |
140.31 |
| C5-C8 |
151.7 |
151.1 |
151.5 |
140.31 |
| C2-C7 |
151.7 |
151.1 |
151.5 |
140.31 |
| C1-H9 |
107.3 |
107.5 |
107.4 |
379.4 |
| C3-H10 |
107.3 |
107.4 |
107.3 |
379.4 |
| C4-H11 |
107.3 |
107.4 |
107.3 |
379.4 |
| C6-H12 |
107.4 |
107.5 |
107.3 |
379.4 |
| C8-H16 |
108.6 |
108.6 |
108.6 |
247.68 |
| C8-H17 |
108.4 |
108.5 |
108.3 |
247.68 |
| C8-H18 |
108.3 |
108.2 |
108.2 |
247.68 |
| C7-H13 |
108.6 |
108.6 |
108.3 |
247.68 |
| C7-H14 |
108.3 |
108.3 |
108.2 |
247.68 |
| C7-H15 |
108.4 |
108.4 |
108.6 |
247.68
|
|
Bond Length and Angles in 6-21G Basis
|
|
Bond Length and Angles in 6-31G Basis |
|
Bond Length and Angles in DVZ Basis |
|
Highest Occupied Molecular Orbital
|
The HOMO orbital is the highest energy molecular orbital
occupied by electrons. From the model, it can be
predicted how a molecule will react.
|
Lowest Unoccupied Molecular Orbital
|
LUMO is the lowest unoccupied orbital a molecule can
have. The orbital configuration is presented here.
Red denotes regions of relative negative potential and blue
regions of relative postive potential.
This
IR
spectrum2 was used to determine what
vibrational configurations occurred most often. These
configurations are listed and presented below. The highest
absorbances, or peaks of the infrared spectrum represent the
most occurring vibrational configurations.
|
Vibrational Configuration at 1556 cm-1
|
|
Vibrational Configuration at 776.85 cm-1 |
|
Vibrational Configuration at 498.24 cm-1 |
Dipole moments at each level of theory for p-Xylene. The
experimental value is 0.091 D
3,4.
Table 2: Dipole moments of
Difluoroamine
Theory
Level
|
Dipole
Moment (D)
|
6-21G
|
0.082717
|
6-31G
|
0.086248
|
DZV
|
0.105172
|
Table 3: UV/VIS results of
Difluoroamine
Theory
Level
|
Wavelength
(nm)
|
Transition
Energy (eV)
|
Oscillator
Strength
|
6-21G
|
144.02
|
8.61
|
1.530
|
6-31G
|
145.05
|
8.47
|
1.554
|
DZV
|
150.74
|
8.23
|
1.595
|
For the highest oscillator strength, which is the highest
intensity, the transiton energy in DZV is 8.23 eV. Note: no
experimental data was found for UV-Vis spectra.
References:
(1)
http://cccbdb.nist.gov/.
Geometries. Experimental geometry data for a given
species. P-xylene.
(2)
http://webbook.nist.gov/.
IR spectrum for P-xylene.
(3) Lide, D. R.
CRC Handbook
of Chemistry and Physics; CRC Press: Boca Raton, 1992.
(
4) http://cccbdb.nist.gov/
experimental dipole moment of P-xylene
Based on
template by A. Herráez as modified by J. Gutow
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