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 MP۲ method and the frequency calculation by DFT method was performed at the highest available Pople style ۶-۳۱۱G++(۳df,۳pd) basis set level. The semi-empirical calculations were performed by the latest PM۷ 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.

کلیدواژه ها:

DFT ، Electron localization function ، MP۲ ، Molecular electrostatic surface potential ، PM۷