Table 8.
Calculated wavelengths of absorption, % contribution from each transition, transition energies, and oscillator strength computed at the B3LYP/6-311G+(d,p) level.
| P-Xylene | ||||
|---|---|---|---|---|
| λ(nm) | E(eV) | F | Major contributions | Assignment |
| 216.78 | 5.7194 | 0.0550 | H-L67.74 % | π → π∗ |
| 241.67 |
5.1303 |
0.0050 |
H-L70.33% |
|
| DBPX | ||||
| 254.70 | 4.8679 | 0.0227 | H-L40.68% | π → π∗ |
| 236.28 |
5.2474 |
0.0013 |
H-L94.67% |
|
| DCPX | ||||
| 251.64 | 4.9271 | 0.0179 | 50.23% | π → π∗ |
| 226.31 |
5.4786 |
0.1075 |
44.56% |
|
| DFPX | ||||
| 243.57 | 5.0903 | 0.0430 | 54.70% | π → π∗ |
| 211.37 | 5.8657 | 0.0259 | 54.70% | |