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Calculated Chemical descriptor parameters of chalcones 4a-c.
| Parameter | 4a | 4b | 4c |
|---|---|---|---|
| EHOMO(eV) | −6.0854 | −6.0522 | −6.1382 |
| ELUMO(eV) | −2.3951 | −2.3148 | −2.5388 |
| ΔE (eV) | 3.6903 | 3.7374 | 3.5994 |
| IP (eV) | 6.0854 | 6.0522 | 6.1382 |
| EA (eV) | 2.3951 | 2.3148 | 2.5388 |
| χ (eV) | 4.2402 | 4.1835 | 4.3385 |
| μ (eV) | −4.2402 | −4.1835 | −4.3385 |
| η (eV) | 1.8452 | 1.8687 | 1.7998 |
| σ (eV−1) | 0.5420 | 0.5351 | 0.5556 |
| ω (eV) | 4.8721 | 4.6829 | 5.2293 |
