Table 2.
Global reactivity descriptors for copper(II) complexes in eV.
| Molecular properties | Mathematical description | 1 | 2 | 3 | 4 |
|---|---|---|---|---|---|
| EHOMO | Energy of HOMO | -7.294 | -6.715 | -7.140 | -6.947 |
| ELUMO | Energy of LUMO | 6.639 | -6.236 | -5.176 | -6.808 |
| Energy gap | ΔEg = EHOMO - ELUMO | 0.655 | 0.479 | 1.964 | 0.139 |
| Ionization potential (IP) | IP = -EHOMO | 7.294 | 6.715 | 7.140 | 6.947 |
| Electron Affinity (EA) | EA = -ELUMO | 6.939 | 6.236 | 5.176 | 6.808 |
| Electronegativity (χ) | (χ) = -½ (EHomo + ELumo) | 7.116 | 6.475 | 6.158 | 6.878 |
| Chemical Potential (μ) | μ = ½ (EHomo + ELumo) | -7.116 | -6.475 | -6.158 | -6.878 |
| Global Hardness | (η) = - ½ (EHomo - ELumo) | 0.327 | 0.240 | 0.982 | 0.069 |
| Softness (S) | (S) = 1/2η | 1.526 | 2.083 | 0.510 | 7.194 |
| Electrophilicity index (ω) | ω = μ2/2η | 77.427 | 87.345 | 20.431 | 340.337 |