Table 2. MO of the HOMO and LUMO of Chemical Hardness (η), Softness (S), Chemical Potential (μ), and Electrophilicity Index (ω) of All Compounds (1–6) (in eV) at 298.15 Ka.
| ligand | LUMO | HOMO | gap | η | S | μ | ω |
|---|---|---|---|---|---|---|---|
| 1 | –2.587 | –6.407 | 3.822 | 1.911 | 0.523 | –4.498 | 5.294 |
| 2 | –2.585 | –6.406 | 3.821 | 1.911 | 0.523 | –4.496 | 5.289 |
| 3 | –2.584 | –6.405 | 3.881 | 1.941 | 0.515 | –4.495 | 5.205 |
| 4 | –2.182 | –6.118 | 3.936 | 1.968 | 0.508 | –4.150 | 4.376 |
| 5 | –2.362 | –6.247 | 3.885 | 1.943 | 0.515 | –4.305 | 4.769 |
| 6 | –2.179 | –6.115 | 3.936 | 1.968 | 0.508 | –4.147 | 4.369 |
| A23 | –2.706 | –6.354 | 3.648 | 1.824 | 0.548 | –4.530 | 5.625 |
| AG9 | –2.642 | –6.480 | 3.838 | 1.919 | 0.521 | –4.561 | 5.420 |
a
Calculated by η = (ELUMO – EHOMO)/2; μ = (EHOMO + ELUMO)/2; S = 1/η; ω = μ2/2η.