Table 1. Calculated (TDDFT/CAM-B3LYP/6-31G*)a S1 Energies and S0 → S1 Oscillator Strength.
1a | 1b | 1c | 1d | 1e | 2a | 2b | 2c | 2d | 2e | 3a | 3b | 3c | 3d | 3e | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ΔE S0 → S1(eV) | 3.9 | 4.0 | 4.1 | 4.0 | 3.9 | 3.6 | 3.8 | 3.8 | 3.7 | 3.5 | 3.3 | 3.5 | 3.6 | 3.4 | 3.3 |
f | 0.7 | 0.7 | 0.7 | 0.8 | 0.8 | 1.7 | 1.5 | 1.4 | 1.6 | 1.5 | 2.3 | 2.1 | 2.0 | 2.2 | 2.0 |
CHCl3, SMD solvent model.16