Table 5. Theoretical Calculation of HOMO, LUMO, and Energy Gap for Selected Derivatives Using 6-31G (d,p) Level of Theory in the Gas Phase.
| entry | sample code | HOMO (eV) | LUMO (eV) | energy gap (eV) | theoretical absorption λmax (nm) |
|---|---|---|---|---|---|
| 1 | 8a | –5.4896 | –1.8591 | 3.63 | 327 |
| 2 | 8d | –5.6121 | –1.9916 | 3.62 | 330 |
| 3 | 8f | –5.4458 | –1.8166 | 3.63 | 336 |
| 4 | 8g | –6.1076 | –1.8210 | 4.29 | 326 |
| 5 | 8i | –5.5699 | –1.9317 | 3.64 | 327 |
| 6 | 8j | –5.4121 | –1.7864 | 3.62 | 325 |
| 7 | 8l | –5.6295 | –1.9919 | 3.63 | 329 |
| 8 | 8m | –5.5642 | –1.8526 | 3.71 | 335 |
| 9 | 8n | –5.8047 | –2.1758 | 3.63 | 334 |
| 10 | 8o | –5.3982 | –1.7701 | 3.63 | 324 |
| 11 | 8p | –5.4028 | –1.7701 | 3.63 | 325 |
| 12 | 8q | –5.1179 | –1.6683 | 3.45 | 323 |