TABLE 4.
Calculated absorption features of 1–8.
| Molecules | E/nm (eV) | Major contribution | Oscillator strength |
|---|---|---|---|
| 1 | 660 (1.88) | HOMO-1→LUMO (49%) | 1.310 |
| HOMO→LUMO+1 (51%) | |||
| 2 | 707 (1.75) | HOMO-1→LUMO (48%) | 1.403 |
| HOMO→LUMO +1 (51%) | |||
| 3 | 743 (1.67) | HOMO→LUMO (70%) | 1.137 |
| 4 | 767 (1.62) | HOMO→LUMO (70%) | 1.182 |
| 5 | 864 (1.44) | HOMO-1→LUMO+1 (39%) | 0.896 |
| HOMO→LUMO (59%) | |||
| 6 | 896 (1.38) | HOMO-1→LUMO+1 (39%) | 0.928 |
| HOMO→LUMO (59%) | |||
| 7 | 1049 (1.18) | HOMO-1→LUMO (17%) | 0.695 |
| HOMO→LUMO (68%) | |||
| 8 | 1076 (1.15) | HOMO-1→LUMO (20%) | 0.714 |
| HOMO→LUMO (67%) |