$Structural Analysis and Reactivity Insights of (E)-Bromo-4-((4-((1-(4-chlorophenyl)ethylidene)amino)-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-5-((2-isopropylcyclohexyl)oxy) Furan-2(5H)-one: A Combined Approach Using Single-Crystal X-ray Diffraction, Hirshfeld Surface Analysis, and Conceptual Density Functional Theory$

Structural Analysis and Reactivity Insights of (E)-Bromo-4-((4-((1-(4-chlorophenyl)ethylidene)amino)-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-5-((2-isopropylcyclohexyl)oxy) Furan-2(5H)-one: A Combined Approach Using Single-Crystal X-ray Diffraction, Hirshfeld Surface Analysis, and Conceptual Density Functional Theory

This study presents a comprehensive exploration of the structure–reactivity relationship of (E)-3-bromo-4-((4-((1-(4-chlorophenyl)ethylidene)amino)-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-5-((2-isopropylcyclohexyl)oxy)furan-2(5H)-one. The study embarked on an in-depth investigation i...

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Bibliographic Details
Main Authors:	Ahmed H. Bakheit, Mohamed W. Attwa, Adnan A. Kadi, Hamad M. Alkahtani
Format:	Article
Language:	English
Published:	MDPI AG 2023-08-01
Series:	Crystals
Subjects:	1,2,4-triazole derivatives density functional theory (DFT) Hirshfeld surface analysis global reactivity descriptors local Parr functions aromatic character
Online Access:	https://www.mdpi.com/2073-4352/13/9/1313

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https://www.mdpi.com/2073-4352/13/9/1313

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