Table 5.
Calculated absorption peaks, oscillation strength and molecular orbitals involved in transitions for M1–M6.
| λmax (nm) | Oscillation strength | MO involved in transitions |
|---|---|---|
| M1 | ||
| 304.60 | 0.0349 | HOMO-2 → LUMO 94% |
| 333.69 | 0.0125 | HOMO-1 → LUMO 96% |
| 349.07 | 0.2918 | HOMO → LUMO+1 89% |
| 408.24 | 0.0105 | HOMO → LUMO 98% triplet |
| M2 | ||
| 305.98 | 0.0463 | HOMO-3 → LUMO 42% HOMO-4 → LUMO 35% |
| 337.57 | 0.0081 | HOMO-2 → LUMO 87% |
| 341.62 | 0.2840 | HOMO → LUMO+1 86% |
| 356.73 | 0.0359 | HOMO-1 → LUMO 99% |
| 453.97 | 0.0285 | HOMO → LUMO 99% triplet |
| M3 | ||
| 408.96 | 0.0131 | HOMO-2 → LUMO 81% |
| 420.81 | 0.0177 | HOMO-5 → LUMO 67% |
| 426.26 | 0.0243 | HOMO → LUMO+1 44% HOMO-1 → LUMO+1 33% |
| 439.54 | 0.0394 | HOMO-1 → LUMO+1 45% HOMO → LUMO+1 38% |
| 445.90 | 0.0082 | HOMO-1 → LUMO 88% |
| 494.49 | 0.0059 | HOMO → LUMO 96% triplet |
| M4 | ||
| 309.69 | 0.0983 | HOMO-1 → LUMO+1 94% |
| 332.48 | 0.0142 | HOMO-2 → LUMO 92% |
| 341.18 | 0.0057 | HOMO-1 → LUMO 95% |
| 347.16 | 0.3138 | HOMO → LUMO+1 86% |
| 409.31 | 0.0109 | HOMO → LUMO 98% triplet |
| M5 | ||
| 313.41 | 0.0901 | HOMO-1 → LUMO+1 96% |
| 337.82 | 0.0253 | HOMO-2 → LUMO 92% |
| 347.01 | 0.2753 | HOMO → LUMO+1 79% |
| 351.40 | 0.0416 | HOMO-1 → LUMO 93% |
| 417.91 | 0.0115 | HOMO → LUMO 98% triplet |
| M6 | ||
| 329.32 | 0.0199 | HOMO-1 → LUMO+1 97% |
| 342.96 | 0.2651 | HOMO → LUMO+2 89% |
| 349.68 | 0.0460 | HOMO-1 → LUMO 99% |
| 407.32 | 0.0125 | HOMO → LUMO+1 99% triplet |
| 451.04 | 0.0267 | HOMO → LUMO 99% triplet |