Table 4. Calculated electronic parameters for the studied ligands at the B3LYP/6-311++G** level.
| Parameter | Chromone | Flavone | 3-Hydroxyflavone | 3,7-Dihydroxyflavone | Galangin | Kaempferol | Quercetin |
|---|---|---|---|---|---|---|---|
| LUMO (hartree) | -0.216 | -0.227 | -0.229 | -0.225 | -0.221 | -0.213 | -0.213 |
| HOMO (hartree) | -0.349 | -0.348 | -0.317 | -0.315 | -0.312 | -0.308 | -0.305 |
| LUMO (eV) | -5.880 | -6.172 | -6.219 | -6.111 | -6.010 | -5.798 | -5.797 |
| HOMO (eV) | -9.490 | -9.470 | -8.621 | -8.563 | -8.483 | -8.372 | -8.311 |
| Energy gap (eV) | 3.610 | 3.299 | 2.403 | 2.453 | 2.473 | 2.575 | 2.514 |
| Ionisation potential (eV) | 9.490 | 9.470 | 8.621 | 8.563 | 8.483 | 8.372 | 8.311 |
| Electroaffinity (eV) | 5.880 | 6.172 | 6.219 | 6.111 | 6.010 | 5.798 | 5.797 |
| Electronegativity (eV) | 7.685 | 7.821 | 7.420 | 7.337 | 7.246 | 7.085 | 7.054 |
| Chemical hardness (eV) | 1.805 | 1.649 | 1.201 | 1.226 | 1.237 | 1.287 | 1.257 |
| Chemical softness (eV) | 0.277 | 0.303 | 0.416 | 0.408 | 0.404 | 0.388 | 0.398 |
| Electrophilicity index (eV) | 16.363 | 18.544 | 22.916 | 21.947 | 21.233 | 19.498 | 19.797 |