TABLE 3.
Quantum chemical descriptors of the ligands and Cr(III) complexes: band gap (eV), electronegativity (eV), electronic chemical potential (eV), global chemical hardness (eV), global softness (σ = eV-1), global electrophilicity index (eV), nucleophilicity index (eV-1), and dipole moment (Debye).
| Cpd | HOMO | LUMO | Eg | χ | μ | Η | Σ | Ω | Nu | Dipole moment |
|---|---|---|---|---|---|---|---|---|---|---|
| Met | −6.440 | −0.452 | 5.988 | 3.446 | −3.446 | 2.994 | 0.167 | 1.983 | 0.504 | 5.752 |
| Phen | −6.690 | −1.935 | 4.755 | 4.313 | −4.313 | 2.377 | 0.210 | 3.912 | 0.256 | 5.192 |
| Cry | −6.555 | −2.152 | 4.403 | 4.353 | −4.353 | 2.202 | 0.227 | 4.304 | 0.232 | 7.884 |
| Cr1 | −4.989 | −2.380 | 2.609 | 3.684 | −3.684 | 1.304 | 0.383 | 5.203 | 0.192 | 0.062 |
| Cr2 | −5.959 | −2.508 | 3.451 | 4.234 | −4.234 | 1.725 | 0.290 | 5.194 | 0.193 | 10.838 |
Met, metformin; Phen, 1,10-phenanthroline; Cry, chrysin.