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Information Journal Paper

Title

COMPUTATIONAL INVESTIGATION OF STRUCTURE AND REACTIVITY OF METHYL HYDRAZINECARBODITHIOATE

Pages

  117-131

Abstract

 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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    • Cite

    APA: Copy

    SINGH, BHUVANENDRA, SINGH, RAJEEV, SINGH, BHOOP, & KUMAR, DILIP. (2018). COMPUTATIONAL INVESTIGATION OF STRUCTURE AND REACTIVITY OF METHYL HYDRAZINECARBODITHIOATE. IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE), 37(2), 117-131. SID. https://sid.ir/paper/716535/en

    Vancouver: Copy

    SINGH BHUVANENDRA, SINGH RAJEEV, SINGH BHOOP, KUMAR DILIP. COMPUTATIONAL INVESTIGATION OF STRUCTURE AND REACTIVITY OF METHYL HYDRAZINECARBODITHIOATE. IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE)[Internet]. 2018;37(2):117-131. Available from: https://sid.ir/paper/716535/en

    IEEE: Copy

    BHUVANENDRA SINGH, RAJEEV SINGH, BHOOP SINGH, and DILIP KUMAR, “COMPUTATIONAL INVESTIGATION OF STRUCTURE AND REACTIVITY OF METHYL HYDRAZINECARBODITHIOATE,” IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE), vol. 37, no. 2, pp. 117–131, 2018, [Online]. Available: https://sid.ir/paper/716535/en

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