Table 5.
Experimental and calculated absorption properties of 6.
| λmax, nm ε(M−1 cm−1) |
Tra | Composition | Energy, eV (nm) |
Oscillator Strength |
Assignment |
|---|---|---|---|---|---|
| 307 (16900) |
9 | HOMO–4→LUMO (11%) HOMO–4→ LUMO+1 (65%) HOMO–2→LUMO+1 (20%) |
3.75 (330) | 0.0424 | LMCT |
| 10 | HOMO–4→LUMO+1 (18%) HOMO–2→LUMO+1 (76%) |
3.79 (327) | 0.0116 | LMCT | |
| 12 | HOMO–6→LUMO (64%) HOMO–4→LUMO (16%) |
4.01 (309) | 0.1278 | LMCT | |
| 13 | HOMO–6→LUMO (28%) HOMO–4→LUMO (40%) HOMO–4→LUMO+1 (10%) |
4.06 (305) | 0.3458 | LMCT | |
| 259 (12500) |
19 | HOMO–10→LUMO (72%) HOMO–6→LUMO+1 (16%) |
4.46 (277) | 0.0208 | LMCT |
| 21 | HOMO–10→LUMO (12%) HOMO–6→LUMO+1 (72%) |
4.51 (275) | 0.011 | LMCT | |
| 25 | HOMO–3→ LUMO+2 (75%) HOMO–2→LUMO+3 (10%) |
4.67 (265) | 0.0357 | LLCT | |
| 29 | HOMO–1→LUMO+3 (87%) | 4.82 (257) | 0.0155 | LLCT |
a
Tr = transition number as obtained in the TDDFT calculation output.