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

A C Costa, J M Ramos, C A Téllez Soto, A A Martin, L Raniero, G F Ondar, O Versiane, L S Moraes

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 105 , 259-66, (2013)

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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.Copyright © 2012 Elsevier B.V. All rights reserved.