Density Functional Theory Studies on Vibrational Spectra (E)-N-(4-carboxylphenyl)-2- (1-(pyrazin-2- yl)ethylidene)hydrazinecarbothioamide
Abstract
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.
Published 01 August 2018
Issue Vol 15 No 1 (2013): Malaysian Journal of Chemistry
Section Article
