Table 4. TD-DFT predictions for various protonation forms of the SAL-3 molecule in a solvent (water) treated as per the PCM approach.
Energetics given in a nm scale, dimensionless oscillatory strengths given in parentheses. Low-lying absorbing states shown as well as the lowest excited state for emission.
Form | Vertical absorption | Vertical emission |
---|---|---|
SAL-3H+ | 303 (0.15); 297 (0.05) | 443 (0.08) |
SAL-3 | 293 (0.18) | 423 (0.27) |
SAL-3- | 318 (0.17) | 376 (0.24) |