Table 6. Quantum Chemical Descriptors (in eV) of the Ligand and Its Cu(II) Complexes.
| HOMO | LUMO | Eg | χ | μ | η | σ | ω | Nu | |
|---|---|---|---|---|---|---|---|---|---|
| IQL | –6.02438 | –2.61531 | 3.409 | 4.320 | –4.320 | 1.705 | 0.293 | 5.474 | 0.183 |
| CuL | –5.87308 | –3.81126 | 2.062 | 4.842 | –4.842 | 1.031 | 0.485 | 11.372 | 0.088 |
| CuL2 | –6.42165 | –3.16700 | 3.255 | 4.794 | –4.794 | 1.627 | 0.307 | 7.062 | 0.142 |