Table 5: Calculated EHOMO, ELUMO, energy band gap (EH-EL), chemical potential (μ), electronegativity (χ), global hardness (η), global softness (S), and global electrophilicity index (ω) for the new complexes.
| Compound | EH (eV) | EL (eV) | (EH-EL) (eV) | χ (eV) | μ (eV) | η (eV) | S (eV−1) | ω (eV) | σ (eV) |
| Ni2+ complex | −5.279 | −3.507 | −1.772 | 4.39 | −4.39 | 0.886 | 0.443 | 10.87 | 1.12 |
| Cu2+ complex | −5.815 | −5.049 | −0.766 | 5.43 | −5.43 | 0.383 | 0.192 | 38.49 | 2.61 |
| Pt4+ complex | −6.053 | −3.984 | −2.069 | 5.02 | −5.02 | 1.035 | 0.517 | 12.17 | 0.966 |