Main electronic transitions calculated in MeOH of compound 5.
| Excited state | Excitation vertical (nm) | E cal a (eV) | f os b | Major contribution (%) |
|---|---|---|---|---|
| S1 | 341.17 | 3.6341 | 0.0060 | H−6 → L+0 (48%) |
| S2 | 335.55 | 3.6949 | 1.1410 | H+0 → L+0 (77%) |
| S3 | 288.63 | 4.2957 | 0.7703 | H−1 → L+0 (79%) |
| S12 | 235.22 | 5.2709 | 0.4695 | H+0 → L+2 (20%) |
| S13 | 226.43 | 5.4757 | 0.3844 | H−1 → L+2 (12%) |
Calculated transition energy.
Oscillator strength. H: HOMO, L: LUMO.