Spectroscopic (Vibrational and NMR) Characterizations and Molecular Docking Analysis of Zn(Ⅱ), Cd(Ⅱ) and Hg(Ⅱ) Complexes with Alkyl-Aryl Dithiocarbamates

摘要

To determine the structure of mercury, cadmium and zinc complexes of ethyl-phenyl and butyl-phenyl dithiocarbamates and their geometric parameters (bond length and angles), IR and NMR spectroscopes, electrical (HOMO and LUMO) properties, Mulliken atomic charges and molecular electrostatic potential (MEP) surfaces have been theoretically calculated utilizing the Gaussian 09 software. Computed theoretical parameters of metal complexes have also been compared with the experimental parameters. All of the calculations performed in the Gaussian 09 software have been fulfilled in the LanL2DZ set with the density functional theory (DFT/B3LYP and DFT/HSEH1PBE) method. Moreover, DNA interactions have been viewed employing the molecular docking analysis.