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...
| Main Authors: | , , , |
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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 |
| Summary: | 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. |
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| ISSN: | 1021-9986 1021-9986 |