Table 1. Calculated twisting angles (α1, α2 and β1, β2), bond lengths (l1, l2, and l3, l4), transition energies (EVA and EVE based on OHF functionals), and oscillator strengths (fVA and fVE based on OHF functionals) of all investigated molecules in the gas phase in S0-optimized geometries and in solvents in S1-optimized geometries.
| S0 geometry |
S1 geometry |
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| Compound | α 1/α2 (°) | β or β1/β2 (°) | l 1/l2 (Å) | l 3/l4 (Å) | E VA(S1) (eV) | f VA | α 1/α2 (°) | β or β1/β2 (°) | l 1/l2 (Å) | l 3/l4 (Å) | E VE(S1) (eV) | f VE |
| DC–TC | 47.4/47.7 | 44.8 | 1.41/1.41 | 1.48/1.48 | 3.23 | 0.7712 | 50.0/50.3 | 3.0 | 1.41/1.41 | 1.50/1.50 | 2.80 | 0.5561 |
| PyCN–TC | 47.2/48.5 | 32.9/34.4 | 1.41/1.41 | 1.48/1.48 | 2.85 | 0.3632 | 50.0/47.1 | 21.9/28.8 | 1.41/1.41 | 1.46/1.47 | 2.55 | 0.4677 |
| DC–ACR | 89.1/89.3 | 49.5 | 1.43/1.43 | 1.49/1.49 | 2.77 | 0.0002 | 86.8/86.5 | 5.8 | 1.43/1.43 | 1.49/1.49 | 2.06 | 0.0011 |
| PyCN–ACR | 89.3/89.3 | 35.1/35.1 | 1.43/1.43 | 1.48/1.48 | 2.59 | 0.0001 | 89.9/89.4 | 40.7/15.8 | 1.43/1.44 | 1.49/1.43 | 2.11 | 0.0022 |