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Calculated frontier molecular orbital analysis of the compound (I).
| Parameters | Values (eV) |
|---|---|
| EHOMO | -5.6574 |
| ELUMO | -1.7049 |
| EHOMO-1 | -5.6462 |
| ELUMO+1 | -1.7044 |
| ELUMO− EHOMO gap | 3.9525 |
| ELUMO+1– EHOMO-1 gap | 3.9418 |
| Chemical hardness(η) | 1.9762 |
| Softness (σ) | 0.5060 |
| Chemical potential (μ) | 3.6811 |
| Electronegativity (χ) | -3.6811 |
| Electrophilicity index (ω) | 3.4285 |
