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Synthesis of novel hybrid quinoxaline containing triazole and acetamide moieties by azide-alkyne click chemistry: Experimental and theoretical characterization by Mohcine Missioui; Hassane Lgaz; Walid Guerrab; Han-seung Lee; Ismail Warad; Joel T. Mague; Ismat H. Ali; El Mokhtar Essassi; Youssef Ramli is a Chemistry article available to read on EtoBox.

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Heterocyclic compounds bearing triazole and quinoxaline possess significant pharmacological activities. Herein, a new quinoxaline derivative containing 1,2,3-triazole moiety was synthesis using a copper-catalyzed azide−alkyne cycloaddition (CuAAC) “click” procedure. The solid state crystal structures of 2-azido-N-(4-methoxyphenyl)acetamide (AMA) and N-(4-methoxyphenyl)-2-(4-((3-methyl-2-oxoquinoxalin-1(2H)-yl)methyl)-1H-1,2,3-triazol-1-yl)acetamide (QTA) were determined by X-ray structure analysis. Density Functional Theory (DFT) computations were performed using DFT/B3LYP with 6–311++G(d,p) basis set in the gas phase to get the optimized geometry of both molecules and detailed insights into the molecular and chemical properties that are inaccessible by experimental ways like global reactivity descriptors and Fukui functions. DFT calculations at the same level of theory, with the POP=NBO keyword, were used to evaluate charge delocalization and hyperconjugative interactions through Natural Bond orbital (NBO) analysis. In the title molecule, C21H20N6O3, the quinoxaline moiety is essentially planar while the whole molecule adopts an approximate "U" shape. In the crystal, the molecules

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Author

Mohcine Missioui; Hassane Lgaz; Walid Guerrab; Han-seung Lee; Ismail Warad; Joel T. Mague; Ismat H. Ali; El Mokhtar Essassi; Youssef Ramli

Publisher

Elsevier BV

Published

2022

Language

EN

Field

Chemistry (Physical Sciences)