Molecules | Orbital transition | Energy (ev) | Wavelength (nm) | Oscillator strength | Character |
1a | HOMO − 2 → LUMO + 1 (0.67) | 4.2026 | 295.02 | 0.1634 | ILCT/LMCT/LLCT |
1b | HOMO − 2 → LUMO (0.72) | 3.7938 | 326.80 | 0.0576 | MLCT/LLCT |
1c | HOMO − 7 → LUMO + 1 (0.62) | 5.7167 | 216.88 | 0.4923 | LMCT/LLCT/ILCT/d-d/MLCT |
1d | HOMO − 2 → LUMO (0.56) | 4.6816 | 264.83 | 0.2186 | ILCT |
2a | HOMO − 2 → LUMO (0.54) | 3.4760 | 356.69 | 0.1588 | LMCT/LLCT/ILCT |
2b | HOMO − 2 → LUMO (0.59) | 3.9155 | 316.65 | 0.0586 | LLCT/MLCT |
2c | HOMO − 8 → LUMO + 1 (0.62) | 5.7857 | 214.29 | 0.4516 | LMCT/LLCT/ILCT/d-d/MLCT |
2d | HOMO → LUMO + 1 (0.70) | 4.5480 | 272.61 | 0.1389 | LLCT/ILCT |
3a | HOMO − 2 → LUMO (0.45) | 3.3972 | 364.96 | 0.3154 | LMCT/ILCT |
3b | HOMO − 1 → LUMO (0.53) | 3.7523 | 330.42 | 0.1235 | d-d/ILCT/LMCT |
3c | HOMO − 1 → LUMO (0.64) | 4.0710 | 304.56 | 0.2843 | ILCT/LLCT |
3d | HOMO − 10 → LUMO (0.96) | 3.6437 | 340.27 | 0.1971 | LMCT/LLCT/ILCT/d-d/MLCT |
4a | HOMO − 4 → LUMO + 1 (0.48) | 3.1790 | 390.02 | 0.2849 | LMCT/LLCT/ILCT/d-d/MLCT |
4b | HOMO → LUMO (0.72) | 2.6979 | 459.55 | 0.0792 | ILCT/LMCT |
4c | HOMO − 3 → LUMO (0.66) | 3.5501 | 349.24 | 0.1166 | LLCT/MLCT |
4d | HOMO − 6 → LUMO + 1 (0.97) | 3.7972 | 326.52 | 0.1290 | LMCT/ILCT/LLCT |