title: Fourier Transform Infrared and Raman spectra, DFT: B3LYP/6-311G(d, p) calculations and structural properties of bis(diethyldithiocarbamate)copper(II).
abstract: 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.
authors: Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense (UFF), Morro do Valonguinho s/n, Niterói-Centro CEP 24210-150, RJ, Brazil.
authors: A C
authors: AC
authors: Costa
authors: J M
authors: JM
authors: Ramos
authors: C A
authors: CA
authors: Téllez Soto
authors: A A
authors: AA
authors: Martin
authors: L
authors: L
authors: Raniero
authors: G F
authors: GF
authors: Ondar
authors: O
authors: O
authors: Versiane
authors: L S
authors: LS
authors: Moraes
mesh_terms: D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D004050:Ditiocarb / Q000138:chemical synthesis / Q000737:chemistry*; D008958:Models, Molecular; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D056831:Coordination Complexes; D003300:Copper; D004050:Ditiocarb