Selected the ten lowest lying vertical transition energies of complex 1 determined at the TD-DFT/B3LYP/def2-TZVP/cc-pVDZ level of theory in CH2Cl2 solvent. H and L respectively stand to HOMO and LUMO orbitals.
| Excited state | MO contribution (%) | f | E (eV) | λ (nm) | Assignment |
|---|---|---|---|---|---|
| S1 | H−L (97.2%) | 0.0001 | 3.27 | 378 | 1MLCT/1LLCT |
| S2 | (H−1)–L (95.0%) | 0.0420 | 3.35 | 369 | 1MLCT/1LLCT |
| S3 | (H−2)–L (98.5%) | 0.0059 | 3.38 | 366 | 1MLCT/1LLCT |
| S4 | (H−3)–L (84.3%) | 0.0950 | 3.86 | 320 | 1MLCT/1ILCT//1LLCT |
| S5 | (H−1)–(L+1) (63.2%) | 0.0259 | 4.02 | 308 | 1MLCT/1ILCT//1LLCT |
| (H−5)–L (18.2%) | |||||
| S6 | H–(L+1) (94.1%) | 0.0009 | 4.032 | 307 | 1MLCT/1LLCT |
| S7 | (H−2)–(L+1) (97.9%) | 0.0001 | 4.124 | 301 | 1MLCT/1LLCT |
| S8 | (H−4)–L (85.3%) | 0.0420 | 4.251 | 292 | 1LLCT |
| (H−3)–(L+1) (9.1%) | |||||
| S9 | (H−5)–L (61.4%) | 0.1603 | 4.273 | 290 | 1MLCT/1LLCT |
| (H−1)–(L+1) (20.3%) | |||||
| S10 | (H−6)–L (96.9%) | 0.0003 | 4.319 | 287 | 1MLCT/1LLCT |