Fourier Transform Infrared and Raman spectra, DFT: B3LYP/6-311G(d, p) calculations and structural properties of bis(diethyldithiocarbamate)copper(II)

Theoretical and experimental bands have been assigned for the Fourier Transform Infrared (FT-IR) and FT-Raman spectra of the bis(diethydithiocarbamate)Cu(II) complex, [Cu(DDTC)2]. The calculations and spectra interpretation have been based on the DFT/B3LYP method, infrared and Raman second derivative spectra, and band deconvolution analysis. To better assign the metal–ligand normal modes in the spectral region of low energy, the deviation percentage of the geometrical parameters was used, with values from the interpretation of the normal modes of L matrix. Results indicate a planar structure around the Cu(II) cation. The calculated infrared and Raman spectra, based on the proposed geometrical structure of the bis(diethyldithiocarbamate)copper(II) complex, agreed with the experimental spectra.

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► Synthesis of bis(diethyldithiocarbamate)Cu(II) was carried out.
► The FT-IR and Raman spectra of [Cu(DDTC)2] were carried out.
► The calculations and spectra interpretation have been based on the DFT/B3LYP method.