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Table 3 Electronic Parameters of selected crystal (6)

From: Synthesis, DFT and molecular docking of novel (Z)-4-bromo-N-(4-butyl-3 (quinolin-3-yl)thiazol-2(3H)-ylidene)benzamide as elastase inhibitor

Compound

EHOMO (eV)

ELUMO (eV)

∆Egap (eV)

Hardness (η)

Softness (S)

6

− 0.12197

0.02102

0.1430

0.071

6.99

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BMC Chemistry

ISSN: 2661-801X

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