Table 2. Calculated Electronic Parameters and Derived Quantum Chemical Parameters for the Investigated Molecules (EF Represents the Fermi Energy).
| energy
levels |
chemical
reactivity descriptors |
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| compounds | εHOMO (eV) | εLUMO (eV) | EF (eV) | Eg (eV) | μ (eV) | η (eV) | ω (eV) | χ = –μ (eV) | IP (eV) | EA (eV) |
| NBD-S1 | –6.615 | –3.359 | –4.987 | 3.255 | –4.987 | 1.628 | 7.638 | 4.987 | 6.343 | 3.679 |
| NBD-S2 | –6.742 | –3.388 | –5.065 | 3.354 | –5.065 | 1.677 | 7.648 | 5.065 | 6.574 | 3.745 |
| NBD-S3 | –6.607 | –3.332 | –4.969 | 3.275 | –4.969 | 1.637 | 7.540 | 4.969 | 6.473 | 3.511 |
| NBD-S4 | –6.638 | –3.345 | –4.991 | 3.293 | –4.991 | 1.646 | 7.566 | 4.991 | 6.500 | 3.530 |