Theoretical electronic transition parameters, oscillator strengths and important contributions of the 8a–e compounds in the solvent media (TD-B3LYP/6-31+G(d,p)).
| Solvent | λ ab (nm) | Osi. stren. | Major contributions | λ em (nm) |
|---|---|---|---|---|
| 8a | ||||
| DMF | 397.6 | 0.957 | H − 1 → LUMO (84%) | 514.1 |
| CHCl3 | 394.6 | 1.042 | H − 1 → LUMO (78%) | 486.8 |
| THF | 396.7 | 1.009 | H − 1 → LUMO (81%) | 502.1 |
| Dioxane | 393.5 | 1.134 | H − 1 → LUMO (68%) | 463.1 |
| Toluene | 394.5 | 1.118 | H − 1 → LUMO (70%) | 465.9 |
| 8b | ||||
| DMF | 398.1 | 0.985 | H − 1 → LUMO (85%) | 502.7 |
| CHCl3 | 396.3 | 1.066 | H − 1 → LUMO (79%) | 495.9 |
| THF | 396.4 | 1.036 | H − 1 → LUMO (82%) | 505.6 |
| Dioxane | 392.2 | 1.156 | H − 1 → LUMO (71%) | 470.8 |
| Toluene | 394.3 | 1.140 | H − 1 → LUMO (72%) | 474.0 |
| 8c | ||||
| DMF | 395.1 | 0.505 | H − 1 → LUMO (86%) | 519.5 |
| CHCl3 | 394.5 | 0.670 | H − 1 → LUMO (75%) | 490.5 |
| THF | 394.6 | 0.780 | H − 1 → LUMO (85%) | 501.5 |
| Dioxane | 392.3 | 0.519 | H − 1 → LUMO (64%) | 479.5 |
| Toluene | 393.3 | 0.628 | H − 1 → LUMO (74%) | 482.3 |
| 8d | ||||
| DMF | 361.6 | 0.891 | H − 1 → LUMO (55%) | 511.3 |
| CHCl3 | 359.6 | 0.506 | H − 1 → LUMO (52%) | 487.2 |
| THF | 360.2 | 0.521 | H − 1 → LUMO (44%) | 508.2 |
| Dioxane | 357.4 | 0.585 | H − 1 → LUMO (69%) | 442.6 |
| Toluene | 358.0 | 0.589 | H − 1 → LUMO (70%) | 473.9 |
| 8e | ||||
| DMF | 396.2 | 1.098 | H − 1 → LUMO (77%) | 503.5 |
| CHCl3 | 394.8 | 1.040 | H − 1 → LUMO (81%) | 491.2 |
| THF | 395.1 | 1.012 | H − 1 → LUMO (85%) | 501.3 |
| Dioxane | 391.9 | 1.030 | H − 1 → LUMO (62%) | 456.3 |
| Toluene | 393.0 | 1.029 | H − 1 → LUMO (72%) | 467.8 |