Table 2.
The molecular properties (HOMO and LUMO energies, HOMO–LUMO gap, ionization potential, electron affinity, chemical potential and electrophilicity in eV and the dipolar moment in Debye) calculated for dimers (1), (2) and (3) and the mixture complexes (4), (5) and (6) obtained by B3LYP functional
| Molecular property | Ascorbic acid (1) | Cinnamic aldehyde (2) | Hesperidin (3) | Ascorbic acid + hesperidin (4) | Cinnamic aldehyde + ascorbic acid (5) | Cinnamic aldehyde + hesperidin (6) |
|---|---|---|---|---|---|---|
| EHOMO | − 6.590 | − 6.716 | − 6.544 | − 6.420 | − 6.465 | − 5.829 |
| ELUMO | − 1.636 | − 2.494 | − 2.102 | − 2.037 | − 2.943 | − 3.140 |
| HOMO–LUMO gap | 4.964 | 4.222 | 4.442 | 4.383 | 3.522 | 2.689 |
| Ionization potential | 6.590 | 6.716 | 5.05 | 6.420 | 6.465 | 5.829 |
| Electron affinity (EA) | 1.636 | 2.494 | 2.09 | 2.037 | 2.943 | 3.140 |
| Chemical hardness (η) | 2.477 | 2.111 | 1.480 | 2.188 | 1.761 | 1.344 |
| Chemical potential (μ) | − 4.113 | − 4.605 | − 3.570 | − 4.288 | − 4.704 | − 4.484 |
| Electrophilicity (ω) | 3.414 | 5.023 | 4.310 | 4.091 | 6.283 | 7.480 |
| Dipolar moment | 4.426 | 5.09 | 2.95 | 4.830 | 5.95 | 13.20 |