Computational Investigation of Structure and Reactivity of Methyl Hydrazinecarbodithioate
In this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and the frequency calculation by DFT method was p...
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| Format: | Article |
| Language: | English |
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Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR
2018-04-01
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| Series: | Iranian Journal of Chemistry & Chemical Engineering |
| Subjects: | |
| Online Access: | http://www.ijcce.ac.ir/article_32904_3f730b118a35fc51d9988e2b99756dc4.pdf |
| _version_ | 1811278599526809600 |
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| author | Bhuvanendra Singh Rajeev Singh Bhoop Singh Dilip Kumar |
| author_facet | Bhuvanendra Singh Rajeev Singh Bhoop Singh Dilip Kumar |
| author_sort | Bhuvanendra Singh |
| collection | DOAJ |
| description | In this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and the frequency calculation by DFT method was performed at the highest available Pople style 6-311G++(3df,3pd) basis set level. The semi-empirical calculations were performed by the latest PM7 method. The theoretically obtained results were compared with the experimental data. Conformational behavior, frontier molecular orbitals, molecular electrostatic potential, electron localization function, and non-covalent interaction plots were also analyzed. The study explained the geometry, conformational flexibility and relative stability of different conformers. |
| first_indexed | 2024-04-13T00:38:49Z |
| format | Article |
| id | doaj.art-42561719ee974e43b47b0216e243a204 |
| institution | Directory Open Access Journal |
| issn | 1021-9986 1021-9986 |
| language | English |
| last_indexed | 2024-04-13T00:38:49Z |
| publishDate | 2018-04-01 |
| publisher | Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR |
| record_format | Article |
| series | Iranian Journal of Chemistry & Chemical Engineering |
| spelling | doaj.art-42561719ee974e43b47b0216e243a2042022-12-22T03:10:16ZengIranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECRIranian Journal of Chemistry & Chemical Engineering1021-99861021-99862018-04-0137211713132904Computational Investigation of Structure and Reactivity of Methyl HydrazinecarbodithioateBhuvanendra Singh0Rajeev Singh1Bhoop Singh2Dilip Kumar3Department of Chemistry, ITM University, Gwalior, INDIADepartment of Chemistry, Institute of Information Technology and Management, Gwalior, INDIADepartment of Chemistry, Institute of Information Technology and Management, Gwalior, INDIACentre for Research for Chemical Sciences, Post Graduate Department of Chemistry, SMS Govt. College, Gwalior, INDIAIn this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and the frequency calculation by DFT method was performed at the highest available Pople style 6-311G++(3df,3pd) basis set level. The semi-empirical calculations were performed by the latest PM7 method. The theoretically obtained results were compared with the experimental data. Conformational behavior, frontier molecular orbitals, molecular electrostatic potential, electron localization function, and non-covalent interaction plots were also analyzed. The study explained the geometry, conformational flexibility and relative stability of different conformers.http://www.ijcce.ac.ir/article_32904_3f730b118a35fc51d9988e2b99756dc4.pdfdftelectron localization functionmp2molecular electrostatic surface potentialpm7 |
| spellingShingle | Bhuvanendra Singh Rajeev Singh Bhoop Singh Dilip Kumar Computational Investigation of Structure and Reactivity of Methyl Hydrazinecarbodithioate Iranian Journal of Chemistry & Chemical Engineering dft electron localization function mp2 molecular electrostatic surface potential pm7 |
| title | Computational Investigation of Structure and Reactivity of Methyl Hydrazinecarbodithioate |
| title_full | Computational Investigation of Structure and Reactivity of Methyl Hydrazinecarbodithioate |
| title_fullStr | Computational Investigation of Structure and Reactivity of Methyl Hydrazinecarbodithioate |
| title_full_unstemmed | Computational Investigation of Structure and Reactivity of Methyl Hydrazinecarbodithioate |
| title_short | Computational Investigation of Structure and Reactivity of Methyl Hydrazinecarbodithioate |
| title_sort | computational investigation of structure and reactivity of methyl hydrazinecarbodithioate |
| topic | dft electron localization function mp2 molecular electrostatic surface potential pm7 |
| url | http://www.ijcce.ac.ir/article_32904_3f730b118a35fc51d9988e2b99756dc4.pdf |
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