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. 2014 May 2;79(11):4940–4947. doi: 10.1021/jo500520x

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
a

CHCl3, SMD solvent model.16