Table 10. Electron Density-Based Molecular Properties Calculated with the DFT/B3LYP/6-311G + + (d,p) Level of Theory for Imidazo[1,2-a]pyridin-3-yl Derivatives 4(a-o)a.
| compounds | EHOMO(eV) | ELUMO(eV) | ΔE = E(LUMO–HOMO) (eV) | η (eV) | μ (eV) | ω (eV) |
|---|---|---|---|---|---|---|
| 4(a) | –5.3878 | −1.4150 | 3.9728 | 1.9864 | –3.4014 | 2.9122 |
| 4(b) | –5.5511 | –1.5238 | 4.0273 | 2.0137 | –3.5375 | 3.1072 |
| 4(c) | –5.2790 | –1.3878 | 3.8912 | 1.9456 | –3.3334 | 2.8556 |
| 4(d) | –5.4151 | –1.6055 | 3.8096 | 1.9048 | –3.5103 | 3.2345 |
| 4(e) | –5.5239 | –1.5238 | 4.0001 | 2.0001 | –3.5239 | 3.1043 |
| 4(f) | –5.8232 | –2.4218 | 3.4014 | 1.7007 | –4.1225 | 4.9965 |
| 4(g) | –5.7144 | –2.2858 | 3.4286 | 1.7143 | –4.0001 | 4.6669 |
| 4(h) | –5.2790 | –1.3606 | 3.9184 | 1.9592 | –3.3198 | 2.8126 |
| 4(i) | –5.4151 | –1.4966 | 3.9185 | 1.9593 | –3.4559 | 3.0478 |
| 4(j) | –5.1702 | –1.3606 | 3.8096 | 1.9048 | –3.2654 | 2.7989 |
| 4(k) | –5.6055 | –2.2585 | 3.3470 | 1.6735 | –3.9320 | 4.6192 |
| 4(l) | –5.1702 | –1.2517 | 3.9185 | 1.9593 | –3.2110 | 2.6312 |
| 4(m) | –5.4151 | –1.4966 | 3.9185 | 1.9593 | –3.4559 | 3.0478 |
| 4(n) | –5.1429 | –1.3334 | 3.8095 | 1.9048 | –3.2382 | 2.7525 |
| 4(o) | –5.6872 | –2.3674 | 3.3198 | 1.6599 | –4.0273 | 4.8856 |
a
(η) Chemical hardness, (ω) electrophilicity index of molecules, and (μ) electronic chemical potential.