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Global reactivity descriptors of 7a-e.
| Quantum parameters | 7a | 7b | 7c | 7d | 7e |
|---|---|---|---|---|---|
| EHOMO (eV) | −5.8185 | −5.7453 | −5.6638 | −5.4589 | −5.2095 |
| ELUMO (eV) | −2.9217 | −2.6775 | −2.689 | −2.1091 | −1.8216 |
| ΔEgap (eV) | 2.8968 | 3.0679 | 2.9748 | 3.3498 | 3.3879 |
| η (eV) | 1.4484 | 1.5339 | 1.4874 | 1.6749 | 1.6939 |
| σ (eV-1) | 0.6904 | 0.6519 | 0.6723 | 0.597 | 0.5903 |
| χ (eV) | 4.3701 | 4.2113 | 4.1764 | 3.784 | 3.5155 |
| ω (eV) | 6.5927 | 5.7808 | 5.8633 | 4.2744 | 3.648 |
| µ (Debye) | 4.7699 | 1.5451 | 6.3526 | 5.1072 | 6.1960 |
