Predicted λabs (in nm), E (in eV), ΔE0–0 (in eV), f, R (in nm), and main assignments for 1–8 in chloroform at the TD-B3LYP/6-31G(d,p) level, along with available experimental data.
| Species | λ abs | E | ΔE0–0 | f | Assignment | R |
|---|---|---|---|---|---|---|
| 1 | 658 | 1.883 | 1.836 | 0.94 | H → L (0.71) | 362 |
| 2 | 672 | 1.846 | 1.794 | 0.93 | H → L (0.71) | 359 |
| 3 | 623 | 1.990 | 1.919 | 0.93 | H → L (0.71) | 340 |
| 4 | 638 | 1.944 | 1.881 | 0.96 | H → L (0.71) | 330 |
| 5 | 677 | 1.832 | 1.794 | 0.81 | H → L (0.71) | 364 |
| 6 | 719 | 1.725 | 1.622 | 0.80 | H → L (0.70) | 395 |
| 7 | 718 | 1.725 | 1.627 | 0.74 | H → L (0.71) | 399 |
| 8 | 667 | 1.859 | 1.805 | 0.87 | H → L (0.71) | 364 |
| Expa | 655 | 1.893 | 1.680 |
a
Experimental data in chloroform were taken from ref. 9.