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Density functional theory studies on vibrational spectra (E)-N-(4-carboxylphenyl)-2-(1-(pyrazin-2- yl)ethylidene) hydrazinecarbothioamide

Abdullah, Erna Normaya and Abdul Aziz, Yang Farina (2013) Density functional theory studies on vibrational spectra (E)-N-(4-carboxylphenyl)-2-(1-(pyrazin-2- yl)ethylidene) hydrazinecarbothioamide. Malaysia Journal of Chemistry, 15 (1). 033-040. ISSN 1511-2292 E-ISSN 2550-1658

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The reaction of 2-acetylpyrazine with methyl hydrazinecarbodithioate (2) formed methyl-2-(1-(pyrazin-2-yl)ethylidene)hydrazinecarbodithioate (3). The condensation reaction of (3) with 4-aminobenzoic acid produced the title compound (E)-N-(4-carboxylphenyl)-2-(1- (pyrazin-2-ethylidene) hydrazinecarbothioamide (1). The ligand has been characterized using elemental analysis and FT-IR as well as melting point determination. The vibrational wavenumbers and corresponding vibrational assignments were examined theoretically using the Gaussion09. Theoretical vibrational wavenumbers using DFT of B3LYP/6-311 G (d,p) basis set was compared with experimental FT-IR spectra and they were found to support each other.

Item Type: Article (Journal)
Additional Information: 7149/68902
Subjects: Q Science > QD Chemistry
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button): Kulliyyah of Science
Kulliyyah of Science > Department of Chemistry
Depositing User: Dr. Erna Normaya Abdullah
Date Deposited: 05 Apr 2019 11:29
Last Modified: 12 Jul 2019 11:37
URI: http://irep.iium.edu.my/id/eprint/68902

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