Calculated molecular reactivity descriptors for ligand and its metal complexesa.
| Molecular parameters | Ligand | Cu-complex | Ni-complex | Co-complex | Cd-complex |
|---|---|---|---|---|---|
| E(HOMO) a.u. | −0.19788 | −0.25513 | −0.24876 | −0.24568 | −0.13939 |
| E(HOMO) eV | −5.385 | −6.942 | −6.769 | −6.685 | −3.793 |
| E(LUMO) a.u. | −0.06025 | −0.15521 | −0.15734 | −0.15725 | −0.07795 |
| E(LUMO) eV | −1.639 | −4.224 | −4.281 | −4.279 | −2.121 |
| ΔE(LUMO–HOMO) eV | 3.745 | 2.719 | 2.488 | 2.406 | 1.672 |
| Ionization potential, IP eV | 5.385 | 6.942 | 6.769 | 6.685 | 3.793 |
| Electron affinity, EA eV | 1.639 | 4.224 | 4.281 | 4.279 | 2.121 |
| Electronegativity, χ eV | 3.512 | 5.583 | 5.525 | 5.482 | 2.957 |
| Chemical potential, μ eV | −3.512 | −5.583 | −5.525 | −5.482 | −2.957 |
| Chemical hardness, η eV | 1.873 | 1.359 | 1.244 | 1.203 | 0.836 |
| Chemical softness, s eV | 0.267 | 0.368 | 0.402 | 0.416 | 0.598 |
| Global electrophilicity index, ω eV | 3.294 | 11.464 | 12.272 | 12.490 | 5.230 |
| Total dipole moment, μtot debye | 3.623 | 2.252 | 3.239 | 3.102 | 1.747 |
a
Calculations were performed using B3LYP method and 6-31G(d) basis set for all atoms except for Cd(ii) ion where ECP-LanL2DZ basis set was used. For metal complexes, calculations were performed for the most stable Isomer 1 (minimum energy).