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. 2020 Feb 25;15(2):e0229149. doi: 10.1371/journal.pone.0229149

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)