Table 3.
Experimental and calculated absorption properties of 4.
| λmax, nm ε(M−1 cm−1) |
Tra | Composition | Energy, eV (nm) |
Oscillator Strength |
Assignment |
|---|---|---|---|---|---|
| ~350 | 6 | HOMO–2→LUMO+1 (62%) HOMO–1→LUMO+1 (17%) |
3.43 (361) | 0.0105 | LMCT |
| 304(11402) and 315(9756) |
16 | HOMO–7→LUMO (17%) HOMO–6→L+1 (67%) |
3.98 (312) | 0.0127 | LMCT |
| 18 | HOMO–7→LUMO+1 (47%) HOMO–6→LUMO (40%) |
4.04 (307) | 0.0161 | LMCT | |
| 19 | HOMO–7→LUMO (11%) HOMO–4→LUMO+2 (54%) HOMO–3→LUMO+2 (17%) |
4.07 (304) | 0.0525 | LLCT | |
| 250 (19102) |
20 | HOMO–9→LUMO (15%) HOMO–8→LUMO (28%) HOMO–7→LUMO+1 (30%) HOMO–6→LUMO (16%) |
4.31(287) | 0.0969 | LMCT |
| 21 | HOMO–7→LUMO (37%) HOMO–6→LUMO+1 (10%) HOMO–5→LUMO+2 (35%) |
4.32 (287) | 0.0496 | LMCT/LLCT | |
| 22 | HOMO–9→LUMO+1 (21%) HOMO–8→LUMO+1 (25%) HOMO–5→LUMO+2 (22%) |
4.42 (280) | 0.1933 | LLCT/MLCT | |
| 23 | HOMO–9→LUMO+1 (22%) HOMO–8→LUMO+1 (27%) HOMO–5→LUMO+2 (20%) |
4.44 (279) | 0.1581 | LLCT/MLCT | |
| 25 | HOMO–9→LUMO (19%) HOMO–8→LUMO (65%) |
4.48 (277) | 0.0556 | LLCT/MLCT | |
| 26 | HOMO→LUMO+3 (91%) | 4.56 (272) | 0.0314 | LLCT | |
| 28 | HOMO–9→LUMO (57%) | 4.61 (268) | 0.1447 | LMCT | |
| 29 | HOMO→LUMO+4 (83%) | 4.65 (267) | 0.047 | LLCT | |
| 30 | HOMO–2→LUMO+3 (80%) HOMO–1→LUMO+3 (14%) |
4.76 (260) | 0.0119 | LLCT |
a
Tr = transition number as obtained in the TDDFT calculation output.