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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Institut Kimia Malaysia
2013
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| Subjects: | |
| Online Access: | http://irep.iium.edu.my/68902/ http://irep.iium.edu.my/68902/1/2013.pdf |
| _version_ | 1848787021432094720 |
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| author | Abdullah, Erna Normaya Abdul Aziz, Yang Farina |
| author_facet | Abdullah, Erna Normaya Abdul Aziz, Yang Farina |
| author_sort | Abdullah, Erna Normaya |
| building | IIUM Repository |
| collection | Online Access |
| 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. |
| first_indexed | 2025-11-14T17:18:18Z |
| format | Article |
| id | iium-68902 |
| institution | International Islamic University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T17:18:18Z |
| publishDate | 2013 |
| publisher | Institut Kimia Malaysia |
| recordtype | eprints |
| repository_type | Digital Repository |
| 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 |
| 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 |
| title | 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_short | 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 |
| topic | QD Chemistry |
| url | http://irep.iium.edu.my/68902/ http://irep.iium.edu.my/68902/ http://irep.iium.edu.my/68902/1/2013.pdf |