Structural Analysis and Reactivity Insights of (<i>E</i>)-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 (<i>E</i>)-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 (<i>E</i>)-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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