Table 1.
The essential vertical excitations of 3 at the PCM/TD-DFT/PBE1PBE/6-31+G(d,p)//PBE1PBE/6-31G(d,p) of the theory.
| Experimental Band Maximum (nm) | Simmulated Band Maximum (nm) | Transition Number |
λ (nm) | EE 1 (eV) |
OS 2 (f) |
Orbital Transition Composition 3
(% of Contribution) |
Type | Band 4 |
|---|---|---|---|---|---|---|---|---|
| 597 | 592 | 1 | 591.757 | 2.095 | 0.106 | HOMO → LUMO (73), HOMO-1 → LUMO+1 (24) |
π-π* | Q |
| 564 | 557 | 2 | 557.636 | 2.223 | 0.157 | HOMO → LUMO+1 (73), HOMO-1 → LUMO (25) |
π-π* | Q |
| 426 | 428 | 3 | 430.757 | 2.878 | 1.023 | HOMO-1 → LUMO+1 (43), HOMO-2 → LUMO (21) |
π-π* | B |
| 426 | 428 | 4 | 426.167 | 2.909 | 1.061 | HOMO-1 → LUMO (37), HOMO-2 → LUMO (26) |
π-π* | B |
1 Excitation Energy; 2 Oscillator strength; 3 Only transitions with contribution above 20%; 4 Band type: Q—Q Band; B—Soret Band.