Table 3.
The calculated quantum chemical parameters for 1-(2-aminophenyl)pyrroleobtained by B3LYP/6–311++G∗∗ calculations.
| Property | B3LYP/6–311++G∗∗ |
|---|---|
| Total energy (eV) | -13512.95 |
| EHOMO(eV) | -5.50817 |
| ELUMO(eV) | -0.15864 |
| EHOMO-ELUMO(eV) | 5.34953 |
| Ionization potential(I) (eV) | -5.50817 |
| Electron Affinity(A) (eV) | -0.15864 |
| Chemical potential (μ) (eV) | -2.833405 |
| Electronegativity (χ)eV | 2.833405 |
| Chemical hardness(η)eV | -2.674765 |
| Electrofilicity index (ω) eV | -1.059309 |
| Global Softness (σ)eV | -0.373864 |
| Total energy change(ΔET) eV | 0.668691 |
| Dipole moment(D) | 1.9413 |