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

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

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) hydrazinecarbo...

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Main Authors: Abdullah, Erna Normaya, Abdul Aziz, Yang Farina
Format: Article
Language:English
Published: Institut Kimia Malaysia 2013
Subjects:
QD Chemistry
Online Access:http://irep.iium.edu.my/68902/
http://irep.iium.edu.my/68902/
http://irep.iium.edu.my/68902/1/2013.pdf
id iium-68902
recordtype eprints
spelling iium-689022019-07-12T03:37:29Z http://irep.iium.edu.my/68902/ Density functional theory studies on vibrational spectra (E)-N-(4-carboxylphenyl)-2-(1-(pyrazin-2- yl)ethylidene) hydrazinecarbothioamide Abdullah, Erna Normaya Abdul Aziz, Yang Farina QD Chemistry 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. Institut Kimia Malaysia 2013 Article PeerReviewed application/pdf en http://irep.iium.edu.my/68902/1/2013.pdf 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 https://ikm.org.my/ojs/index.php/MJChem/article/view/81/53
repository_type Digital Repository
institution_category Local University
institution International Islamic University Malaysia
building IIUM Repository
collection Online Access
language English
topic QD Chemistry
spellingShingle QD Chemistry
Abdullah, Erna Normaya
Abdul Aziz, Yang Farina
Density functional theory studies on vibrational spectra (E)-N-(4-carboxylphenyl)-2-(1-(pyrazin-2- yl)ethylidene) hydrazinecarbothioamide
description 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.
format Article
author Abdullah, Erna Normaya
Abdul Aziz, Yang Farina
author_facet Abdullah, Erna Normaya
Abdul Aziz, Yang Farina
author_sort Abdullah, Erna Normaya
title Density functional theory studies on vibrational spectra (E)-N-(4-carboxylphenyl)-2-(1-(pyrazin-2- yl)ethylidene) hydrazinecarbothioamide
title_short Density functional theory studies on vibrational spectra (E)-N-(4-carboxylphenyl)-2-(1-(pyrazin-2- yl)ethylidene) hydrazinecarbothioamide
title_full Density functional theory studies on vibrational spectra (E)-N-(4-carboxylphenyl)-2-(1-(pyrazin-2- yl)ethylidene) hydrazinecarbothioamide
title_fullStr Density functional theory studies on vibrational spectra (E)-N-(4-carboxylphenyl)-2-(1-(pyrazin-2- yl)ethylidene) hydrazinecarbothioamide
title_full_unstemmed Density functional theory studies on vibrational spectra (E)-N-(4-carboxylphenyl)-2-(1-(pyrazin-2- yl)ethylidene) hydrazinecarbothioamide
title_sort density functional theory studies on vibrational spectra (e)-n-(4-carboxylphenyl)-2-(1-(pyrazin-2- yl)ethylidene) hydrazinecarbothioamide
publisher Institut Kimia Malaysia
publishDate 2013
url http://irep.iium.edu.my/68902/
http://irep.iium.edu.my/68902/
http://irep.iium.edu.my/68902/1/2013.pdf
first_indexed 2023-09-18T21:37:47Z
last_indexed 2023-09-18T21:37:47Z
_version_ 1777412936422129664

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