Table A1.
Energies of HOMO, LUMO and chemical hardness of investigated flavonoids [eV].
| Flavonoids | EHOMO | ELUMO | |η| | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| C2’ | C3’ | C4’ | C5’ | C3 | C5 | C7 | ||||
| Flavones | Acacetin | −6.270 (M) | −2.217 | 4.572 | 4.265 | |||||
| Apigenin | −6.319 (L) | −2.220 | 4.263 | 4.512 | 4.255 | |||||
| Chrysin | −6.460 (L) | −2.320 | 4.456 | 4.170 | ||||||
| Chrysoeriol | −6.135 (M) | −2.221 | 4.374 | 4.625 | 4.319 | |||||
| Diosmetin | −6.151 (M) | −2.222 | 4.439 | 4.624 | 4.310 | |||||
| Genkwanin | −6.329 (L) | −2.195 | 4.245 | 4.565 | ||||||
| Luteolin | −6.215 (M) | −2.240 | 4.393 | 4.213 | 4.565 | 4.297 | ||||
| Flavonols | Fisetin | −5.924 (H) | −2.250 | 4.413 | 4.487 | 4.581 | 4.398 | |||
| Galangin | −6.172 (M) | −2.373 | 4.394 | 4.514 | 4.288 | |||||
| Kaempferol | −5.982 (H) | −2.283 | 4.415 | 4.491 | 4.631 | 4.374 | ||||
| Morin | −6.141 (M) | −2.285 | 4.505 | 4.350 | 4.270 | 4.534 | 4.295 | |||
| Myricetin | −5.941 (H) | −2.315 | 4.527 | 4.377 | 4.399 | 4.503 | 4.638 | 4.396 | ||
| Quercetin | −5.934 (H) | −2.304 | 4.544 | 4.340 | 4.518 | 4.647 | 4.400 | |||