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Fourier-transform infrared and Raman spectra of cysteine dichloride cadmium(II) anion DFT: B3LYP/3-21G(d) structural and vibrational calculations. | LitMetric

Fourier-transform infrared and Raman spectra of cysteine dichloride cadmium(II) anion DFT: B3LYP/3-21G(d) structural and vibrational calculations.

Spectrochim Acta A Mol Biomol Spectrosc

Departamento de Química, Pontifícia Universidade Católica do Rio de Janeiro, RJ, Brazil.

Published: July 2005

AI Article Synopsis

  • - The cadmium(II) potassium complex was synthesized and analyzed using methods like thermogravimetry and infrared/Raman spectroscopy to determine its structural components, specifically focusing on cadmium's bonds with sulfur (Cd-S), oxygen (Cd-O), and nitrogen (Cd-N).
  • - DFT calculations indicated that the bonds between cadmium and sulfur/nitrogen (Cd-S and Cd-N) are more stable in the complex [Cd(Cys)Cl2]- compared to bonds involving oxygen, with a stabilization energy of 55.52 kcal/mol.
  • - The vibrational spectra were assigned using theoretical predictions and a normal coordinate analysis, confirming various bond stretching and bending patterns within the synthesized complex.

Article Abstract

The cysteine dichloride cadmium(II) potassium was synthesized and the structural analysis was carried out through the following methods: determination of the C, H, N, S and O contents, thermogravimetry, infrared and Raman spectra. Assuming Cd-S, Cd-O (O-carboxilate) and Cd-N bonds, several hypothetical structures were calculated by means DFT: B3LYP/3-21G(d) quantum mechanical method. The calculations shows that the Cd-S and Cd-N central bonds are favoured in the anion complex formation [Cd(Cys)Cl2]-, being the stabilization energy 55.52 kcal mol(-1) lower than isotopomers with Cd-S and Cd-O central bonds. Features of the infrared and Raman spectra confirm the theoretical structural prediction. Full assignment of the vibrational spectra is proposed based on the DFT procedure, and in order to confirm the C-H, N-H, C-C, C-N, Cd-N, Cd-S and Cd-Cl stretching and the HNH and HCH bending, a normal coordinate analysis based on local symmetry force field for -SC(H2)C-, -CdN(H2)C- and -SCd(Cl2)N- fragments was carried out.

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Source
http://dx.doi.org/10.1016/j.saa.2004.06.059DOI Listing

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