An experimental and theoretical approach of spectroscopic and structural properties of the bis(diethyldithiocarbamate)-cobalt(II)

Theoretical and experimental bands have been assigned for the Fourier Transform Infrared spectrum (FTIR) and FT-Raman of the bis(diethydithiocarbamate)Co(II) complex, [Co(DDTC)(2)]. The calculations have been based on the DFT/B3LYP method, second derivative spectrum and band deconvolution analysis. The UV-Vis experimental spectra of [Co(DDTC)(2)] was measured in the solid state and in an acetonitrile solution. The calculated electronic spectrum was estimated using the TD/PBE1PBE and TD/B3LYP methods 6-311G (d,p) basis set for all atoms. The Bond Orbital Analysis was carried out with the DFT:B3LYP/PBE1PBE methods, revealing electronic delocalization effects involving Co-S and C=N bonds and their neighboring groups. The observed valence configurations for the alpha and beta electrons of the cobalt atom were (4s)(0.46)(3d)(7.69) (B3LYP) and (4s)(0.46)(3d)(7.69) (PBE1PBE), as expected for the planar structure around the Co(II) cation. The calculated infrared and UV-Vis spectra, based on the proposed geometrical structure of the bis(diethyldithiocarbamate)cobalt(II) complex, showed an excellent agreement with the experimental spectra. Published by Elsevier B.V.