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Quantum global reactivity parameters for hybrid 12 and 15 bis pyrazolines which were calculated via the DFT method using B3LYP/6-31G (d,p).
| Comp. ID | 12 | 15 |
|---|---|---|
| EHOMO (eV) | −5.127 | −5.231 |
| ELUMO (eV) | −1.165 | −1.213 |
| ELUMO-EHOMO (eV) | 3.962 | 4.018 |
| Ionization potential (IP) | 5.127 | 5.231 |
| Electron affinity (EA) | 1.165 | 1.213 |
| Electronegativity (χ) | 3.146 | 3.222 |
| Chemical potential (μ) | −3.146 | −3.222 |
| Chemical hardness (η) | 1.981 | 2.009 |
| Chemical softness (S) | 0.252 | 0.249 |
