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 |