Complex | Singlet excited state | Electronic Transition | Transition coefficient (c) | Weight (%)a of transition | Oscillator strength (f) | Assignment | Excitation energy (eV) | Unscaled λcal (nm) | Scaledb λcal (nm) | λexp (nm) |
(A)
| S1 | H → L | 0.92422 | 85.42 | 0.0001 | LMCT/ILCT | 1.19 | 1044 | 752 | 620
|
S2 | H − 1 → L | 0.98385 | 96.80 | 0.0052 | LMCT/ILCT | 1.62 | 764 | 550 | ||
S3 | H − 15 → L | 0.58664 | 34.41 |
| d-d/MLCT/LMCT/LLCT/ILCT |
2.00 |
620 |
446 | ||
H − 8 → L | 0.47213 | 22.29 | 0.0005 | d-d/MLCT/LMCT/LLCT/ILCT | ||||||
H − 5 → L | −0.38320 | 14.68 |
| LMCT/LLCT/ILCT | ||||||
(B)
| S1 | H → L | 0.57404 | 32.95 | 0.0000 | d-d/MLCT/LMCT/ILCT | 1.65 | 750 | 540 | 888 |
S2 | H − 4 → L | 0.70420 | 49.59 | 0.0000 | d-d/MLCT/LMCT/ILCT | 1.93 | 643 | 463 | 540 | |
S3 | H − 2 → L | 0.41462 | 17.19 | 0.0000 | d-d/MLCT/LMCT/ILCT | 2.26 | 548 | 395 | 371 | |
H − 9 → L | 0.38776 | 15.04 | d-d/MLCT/LMCT/ILCT | |||||||
H − 6 → L | 0.37403 | 13.99 | d-d/MLCT/LMCT/ILCT | |||||||
(C)
| S1 | H → L | 0.59781 | 35.74 | 0.0422 | ILCT | 3.67 | 337 | 243 | - |
H − 1 → L+1 | 0.30839 | 9.51 | ILCT | |||||||
S2 | H → L+1 | 0.57763 | 33.37 | 0.3811 | ILCT | 3.75 | 331 | 238 | - | |
S3 | H − 1 → L | 0.58459 | 34.17 | 0.0311 | ILCT | 3.80 | 326 | 235 | - | |
H → L+1 | −0.33135 | 10.98 | ILCT |