Table 5.
Calculated in B3LYP/6-31G(d) level the electronic parameters for 5-CQA and two structures of Zn(II) 5-CQA presented in Figure 6.
| Electronic Parameters | 5-CQA | Zn(II) 5-CQA (Structure I) | Zn(II) 5-CQA (Structure II) |
|---|---|---|---|
| HOMO (a.u.) | –0.3012 | –0.2752 | –0.2757 |
| LUMO (a.u.) | –0.2037 | –0.2047 | –0.2039 |
| HOMO (eV) | –8.1961 | –7.4886 | –7.5022 |
| LUMO (eV) | –5.5430 | –5.5710 | –5.5481 |
| GAP (eV) | 2.6531 | 1.9176 | 1.9541 |
| Ionisation potential (eV) | 8.1961 | 7.4886 | 7.5022 |
| Affinity (eV) | 5.5430 | 5.5710 | 5.5481 |
| Global hardness (eV) | 1.3266 | 0.9588 | 0.9770 |
| Chemical softness (eV) | 0.6633 | 0.4794 | 0.4885 |
| Electronegativity (eV) | 6.8695 | 6.5298 | 6.5252 |
| Chemical potential (eV) | –6.8695 | –6.5298 | –6.5252 |
| Elecrophilicity index (eV) | 17.7868 | 22.2353 | 21.7894 |
| Total energy (a.u.) | –1297.531 | –4602.4041 | –4602.4101 |
| Dipole moment (Debay) | 5.9017 | 14.3747 | 8.8169 |