Fourier Transform Infrared and Raman spectra, DFT: B3LYP/6-311G(d, p) calculations and structural properties of bis(diethyldithiocarbamate)copper(II)
| Autor: | O. Versiane, C.A. Téllez Soto, Lygia Silva de Moraes, Leandro Raniero, Airton Abrahão Martin, J.M. Ramos, G.F. Ondar, A.C. Costa |
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| Rok vydání: | 2013 |
| Předmět: |
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Molecular Infrared Analytical chemistry chemistry.chemical_element Spectrum Analysis Raman Copper Atomic and Molecular Physics and Optics Spectral line Analytical Chemistry symbols.namesake Matrix (mathematics) Fourier transform chemistry Coordination Complexes Normal mode Spectroscopy Fourier Transform Infrared symbols Ditiocarb Raman spectroscopy Spectroscopy Instrumentation |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 105:259-266 |
| ISSN: | 1386-1425 |
| DOI: | 10.1016/j.saa.2012.11.053 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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