Table 5.
Calculated quantum chemical parameters at B3LYP/6-311++G(d,p) level.
| S. No | Physical Parameter | Charge (eV) |
|---|---|---|
| 1 | HOMO | -5.9171 |
| 2 | LUMO | -1.2291 |
| 3 | Energy gap (ΔE) | 4.6880 |
| 4 | Ionization potential (I) | 5.9171 |
| 5 | Electron affinity (A) | 1.2291 |
| 6 | Electro negativity (χ) | 3.5731 |
| 7 | Chemical hardness (η) | 2.3440 |
| 8 | Global softness (S) | 0.2133 |
| 9 | Chemical potential (μ) | -3.5731 |
| 10 | Electrophilicity index (ω) | 2.7233 |
| 11 | Electron donating capability (ω−) | 4.8029 |
| 12 | Electron accepting capability (ω+) | 1.2298 |
| 13 | Net electrophilicity ( | 6.0327 |
| 14 | Chemical softness (σ) | 0.4266 |
| 15 | Nucleophilicity index (N) | 0.3672 |
| 16 | Additional electronic charges (ΔNmax) | 1.5244 |
| 17 | Optical softness (σ0) | 0.2133 |