Table 5.
HOMO, LUMO, HOMO–LUMO gap, Ionization potential (I) and Electron affinity.
| c | IL02 | IL03 | IL04 | IL05 | IL06 | IL07 | IL08 | |
|---|---|---|---|---|---|---|---|---|
| HOMO, eV | -8.582 | -7.332 | -8.434 | -8.443 | -9.485 | -8.453 | -9.351 | -7.450 |
| LUMO, eV | -0.601 | -1.594 | -0.732 | -0.736 | -1.181 | -0.910 | -1.151 | -1.947 |
| LUMO-HOMO gap, eV | 7.981 | 5.738 | 7.702 | 7.713 | 8.303 | 7.543 | 8.200 | 5.503 |
| Ionization potential(I), eV | 8.582 | 7.332 | 8.434 | 8.443 | 9.485 | 8.453 | 9.351 | 7.450 |
| Electron affinity (A), eV | 0.601 | 1.594 | 0.732 | 0.736 | 1.181 | 0.910 | 1.151 | 1.947 |
| Chemical potential (μ), eV | 4.591 | 4.463 | 4.583 | 4.589 | 5.333 | 4.681 | 5.251 | 4.698 |
| Electrophilicity index(ω), eV | 2.641 | 3.471 | 2.727 | 2.734 | 3.425 | 2.905 | 3.362 | 4.011 |
| Electronegativity ), eV | -4.591 | -4.463 | -4.583 | -4.589 | -5.333 | -4.681 | -5.251 | -4.698 |
| Hardness (η), eV | 3.990 | 2.869 | 3.851 | 3.853 | 4.152 | 3.771 | 4.100 | 2.751 |
| Softness (σ), eV | 0.250 | 0.348 | 0.259 | 0.259 | 0.240 | 0.265 | 0.244 | 0.364 |