Computational Investigation of Structure and Reactivity of Methyl Hydrazinecarbodithioate

Iranian Journal of Chemistry & Chemical Engineering

卷:37

Dilip Kumar¹  Bhuvanendra Singh²  Bhoop Singh³  Rajeev Singh³ 

[1] Centre for Research for Chemical Sciences, Post Graduate Department of Chemistry, SMS Govt. College, Gwalior, INDIA;

[2] Department of Chemistry, ITM University, Gwalior, INDIA;

[3] Department of Chemistry, Institute of Information Technology and Management, Gwalior, INDIA;

关键词: dft;    electron localization function;    mp2;    molecular electrostatic surface potential;    pm7;   

DOI  :  

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown