Table 2. Absorption energies (Eabs) and oscillator strengths (f) calculated for 8.
Method | ε r b | E abs/λmax (eV/nm) | Character | f |
S 1 | ||||
TD-DFT/B3LYP a | 1(g.p) | 3.433/361 | π → π* | 0.70 |
ADC(2) a | 1 | 3.656/339 | n → π* | 2 × 10–3 |
80 | 3.310/375 | π → π* | 0.87 | |
S 2 | ||||
TD-DFT/B3LYP a | 1(g.p) | 3.716/334 | n → π* | 9 × 10–5 |
ADC(2) a | 1 | 3.684/337 | π → π* | 0.85 |
80 | 4.004/310 | n → π* | 0.02 |
aEmploying def2-SVP basis set.
bDielectric constant.