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. 2023 May 23;18(6):1386–1405. doi: 10.1016/j.jtumed.2023.05.011

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