Collect. Czech. Chem. Commun. 1984, 49, 2744-2750

Theoretical study of the electron structure and properties of dithiocarbamates and their complexes with transition metals

Stanislav Miertuša and Vladimír Frecerb

a Department of Analytical Chemistry, Slovak Technical University, 812 37 Bratislava
b Cancer Research Institute, Slovak Academy of Sciences, 812 32 Bratislava


The semiempirical CNDO/2 method was used to calculate the electron structure of derivatives of dithiocarbamates, R2N-CS2, as anions and radicals. We studied changes in the oxidation-reduction and bonding properties by changes of R = H, CH2, C2H5, C3H5. Calculations were also carried out on model complexes of R2N-CS2 with metals Cu, Mn, Fe, Co, Ni. Differences in the electron structure of these complexes with various numbers of ligands, various states of oxidation and varying spin multiplicity of the central atoms were evaluated.