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: | , |
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| 格式: | Article |
| 語言: | English |
| 出版: |
Institut Kimia Malaysia
2013
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| 主題: | |
| 在線閱讀: | http://irep.iium.edu.my/68902/1/2013.pdf http://irep.iium.edu.my/68902/ https://ikm.org.my/ojs/index.php/MJChem/article/view/81/53 |
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| 總結: | 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. |
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