Table 6.
Quantum chemical parameters of the selected compounds with Density Functional Theory (DFT) at B3LYP/6-31G (d,p) basis set.
| Compound | 2 | 3 | 6 | 7 | 8 |
|---|---|---|---|---|---|
| E HOMO (eV) | -6.9146 | -6.8248 | -6.1078 | -5.6692 | -6.0387 |
| E LUMO (eV) | -3.2376 | -2.6193 | -2.4359 | -2.2103 | -2.7243 |
| (∆E) Energy gap (eV) | 3.6770 | 4.2055 | 3.6718 | 3.4588 | 3.3143 |
| (I) Ionization energy (eV) | 6.9146 | 6.8248 | 6.1078 | 5.6692 | 6.0387 |
| (A) Electron affinity (eV) | 3.2376 | 2.6193 | 2.4359 | 2.2103 | 2.7243 |
| (ƞ) Chemical hardness (eV) | 1.8385 | 2.1027 | 1.8359 | 1.7294 | 1.6571 |
| (χ) Electronegativity (eV) | 5.0761 | 4.7221 | 4.2719 | 3.9397 | 4.3815 |
| (S) Chemical softness (eV-1) | 0.5439 | 0.4755 | 0.5446 | 0.5782 | 0.6034 |
| (P) Electronic chemical potential (eV) | -5.0761 | -4.7221 | -4.2719 | -3.9397 | -4.3815 |
| (ω) Electrophilicity index (eV) | 7.0075 | 5.3021 | 4.9699 | 4.4876 | 5.7924 |
| (µ) Dipole moment (D) | 12.0080 | 14.2160 | 14.7365 | 15.0472 | 8.3959 |