Table 4.
Values for the calculated UV-vis spectra of the ground state of the enol-imine tautomers of 1–4, obtained by using the TD-DFT/B3LYP/6-311++G(d,p) method.
| 1 | 2 | ||||
| λmax (nm) | Oscillator strength | Transitions | λmax (nm) | Oscillator strength | Transitions |
| 220.6 | 0.1419 | HOMO–3 → LUMO (14.0%) | 239.1 | 0.2994 | HOMO–3 → LUMO (9.0%) |
| HOMO–1 → LUMO (8.1%) | HOMO–1 → LUMO (26.8%) | ||||
| HOMO–1 → LUMO+3 (2.5%) | HOMO → LUMO+3 (50.2%) | ||||
| HOMO–1 → LUMO+9 (2.0%) | HOMO → LUMO+10 (3.4%) | ||||
| HOMO → LUMO+1 (2.7%) | HOMO → LUMO+13 (2.3%) | ||||
| HOMO → LUMO+2 (10.7%) | |||||
| HOMO → LUMO+3 (44.7%) | |||||
| HOMO → LUMO+9 (7.2%) | |||||
| 222.6 | 0.0311 | HOMO → LUMO+1 (5.6%) | 244.3 | 0.0188 | HOMO–1 → LUMO (2.8%) |
| HOMO → LUMO+2 (45.0%) | HOMO → LUMO+1 (3.7%) | ||||
| HOMO → LUMO+3 (24.2%) | HOMO → LUMO+2 (85.9%) | ||||
| HOMO → LUMO+4 (8.6%) | HOMO → LUMO+5 (3.9%) | ||||
| HOMO → LUMO+5 (7.5%) | |||||
| 228.5 | 0.0315 | HOMO–3 → LUMO (70.8%) | 251.2 | 0.0720 | HOMO–1 → LUMO (21.3%) |
| HOMO–3 → LUMO+1 (4.0%) | HOMO → LUMO+1 (7.1%) | ||||
| HOMO–3 → LUMO+3 (2.4%) | HOMO → LUMO+3 (45.5%) | ||||
| HOMO → LUMO+2 (12.3%) | HOMO → LUMO+4 (23.2%) | ||||
| HOMO → LUMO+3 (3.5%) | |||||
| 252.8 | 0.2896 | HOMO–1 → LUMO (76.5%) | 256.6 | 0.0742 | HOMO–1 → LUMO (33.4%) |
| HOMO → LUMO (3.2%) | HOMO → LUMO+3 (49.0%) | ||||
| HOMO → LUMO+1 (4.7%) | HOMO → LUMO+4 (10.9%) | ||||
| HOMO → LUMO+2 (9.8%) | |||||
| 312.1 | 0.1055 | HOMO–1 → LUMO (2.3%) | 350.5 | 0.1086 | HOMO → LUMO (96.9%) |
| HOMO → LUMO (93.9%) | |||||
| 3 | 4 | ||||
| λmax (nm) | Oscillator strength | Transitions | λmax (nm) | Oscillator strength | Transitions |
| 224.7 | 0.0487 | HOMO–5 → LUMO (10.6%) | 240.4 | 0.0556 | HOMO–3 → LUMO (85.4%) |
| HOMO → LUMO+4 (57.1%) | HOMO–1 → LUMO+1 (9.6%) | ||||
| HOMO → LUMO+5 (23.2%) | |||||
| 228.4 | 0.2498 | HOMO–5 → LUMO (3.1%) | 244.8 | 0.2633 | HOMO–3 → LUMO (8.1%) |
| HOMO–4 → LUMO (32.2%) | HOMO–3 → LUMO+1 (29.7%) | ||||
| HOMO–1 → LUMO (16.9%) | HOMO–1 → LUMO+1 (55.7%) | ||||
| HOMO → LUMO+1 (17.2%) | |||||
| HOMO → LUMO+2 (6.0%) | |||||
| HOMO → LUMO+3 (7.5%) | |||||
| HOMO → LUMO+5 (2.3%) | |||||
| HOMO → LUMO+8 (3.9%) | |||||
| 237.8 | 0.2157 | HOMO–4 → LUMO (28.8%) | 273.4 | 0.1054 | HOMO–1 → LUMO (77.0%) |
| HOMO–3 → LUMO (2.9%) | HOMO → LUMO+1 (18.3%) | ||||
| HOMO–1 → LUMO (16.3%) | |||||
| HOMO → LUMO+1 (32.7%) | |||||
| HOMO → LUMO+2 (2.6%) | |||||
| HOMO → LUMO+3 (9.3%) | |||||
| HOMO → LUMO+4 (2.1%) | |||||
| 252.7 | 0.1308 | HOMO–1 → LUMO (57.9%) | 299.4 | 0.0744 | HOMO–1 → LUMO (13.6%) |
| HOMO → LUMO+1 (35.1%) | HOMO → LUMO (34.4%) | ||||
| HOMO → LUMO+1 (48.9%) | |||||
| 329.3 | 0.0858 | HOMO → LUMO (95.7%) | 308.7 | 0.2162 | HOMO–1 → LUMO (5.1%) |
| HOMO–1 → LUMO+1 (3.1%) | |||||
| HOMO → LUMO (61.8%) | |||||
| HOMO → LUMO+1 (28.9%) | |||||