Table 4 The quantum chemical descriptors for top hits using DFT/B3LYP/6–311 g(d, p)/GD3 in the S0 gas phase.
Compounds | Chemical potential µ (eV) | Electro-negativity χ (eV) | Chemical hardness η (eV) | Chemical softness ζ (eV) | Electrophilicity index ω (eV) | Ionization potential I (eV) | Electron affinity A (eV) |
|---|---|---|---|---|---|---|---|
5a | -4.23 | 4.23 | 1.73 | 0.29 | 5.16 | 5.96 | 2.49 |
5 h | -4.19 | 4.19 | 1.73 | 0.29 | 5.09 | 5.92 | 2.47 |
5 m | -4.26 | 4.26 | 1.74 | 0.29 | 5.22 | 6.00 | 2.52 |
5n | -4.18 | 4.18 | 1.72 | 0.29 | 5.07 | 5.89 | 2.46 |
5s | -4.23 | 4.23 | 1.73 | 0.29 | 5.17 | 5.97 | 2.50 |
5t | -4.20 | 4.20 | 1.73 | 0.29 | 5.10 | 5.92 | 2.47 |
5u | -4.20 | 4.20 | 1.73 | 0.29 | 5.10 | 5.93 | 2.47 |
5w | -4.29 | 4.29 | 1.57 | 0.32 | 5.86 | 5.85 | 2.72 |
