Experimental and theoretical characterization of organic salt: 2-((4-bromophenyl)amino) pyrido[1,2-a] quinoxalin-11-ium bromide monohydrate synthesized via oxidative cyclization

Faizi, M.S.H and Alam, M.J. and Haque, A. and Ahmad, S. and Shahid, M. and Ahmad, M. (2018) Experimental and theoretical characterization of organic salt: 2-((4-bromophenyl)amino) pyrido[1,2-a] quinoxalin-11-ium bromide monohydrate synthesized via oxidative cyclization. Journal of Molecular Structure, 1156. pp. 457-464. ISSN 222860

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Abstract

Quinoxalines are nitrogen-embedded heterocyclic compounds that possess unique and versatile pharmacological applications. The present article describes synthesis and characterization of organic salt 2-((4-bromophenyl)amino)pyrido [1,2-a]quinoxalin-11-ium bromide (BAPQ), an oxidative cyclized product of N-phenyl-N-(pyridine-2-ylmethylene)benzene-1,4-diamine (PPMD). The structure of the synthesized product was extensively characterized by 1H NMR, 2D-COSY NMR, MS, IR, UV–vis, X-ray techniques and elemental analysis. The electronic and structural properties of BAPQ was well complemented by performing extensive computational studies (B3LYP/6–311G (d,p) basis sets). Metal-free, mild reaction condition, easy work-up and excellent yield with high purity are main features of this work and thus holds promise for the generation of new compounds of this class. Analytical results indicated ionic nature of the compound with bromide as counterion. DFT calculation showed low kinetic stability and high reactivity of the compound.

Item Type: Article
Uncontrolled Keywords: Crystal structure; DFT; Oxidative cyclization; Pyrido[1,2-a]quinoxaline; Quinoxaline
Subjects: T Technology > T Technology (General)
Divisions: Faculties > Faculty of Engineering and Technology > Zakir Husain College of Engineering & Technology > Department of Applied Chemistry
Depositing User: AMU Library
Date Deposited: 20 Jan 2018 04:46
Last Modified: 20 Jan 2018 04:46
URI: http://ir.amu.ac.in/id/eprint/10859

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