Fourier transform infrared and Raman spectra, and AB initio calculations for cadmium(II)-cysteinate glycinate complex [Cd(Cys)(Gly) |
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Authors: | Ramos Joanna Maria Faget O Grisset Felcman Judith Téllez S Claudio A |
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Affiliation: | Departamento de Química, PUC-Rio, Rua Marquês de Sao Vicente, 225 Gávea, CEP, 22453-070, Rio de Janeiro, RJ, Brazil. joannamaria@uol.com.br |
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Abstract: | The cysteinate glycinate cadmium(II) complex was synthesized and structural analysis was carried out using the following methods: determination of the C, H, N, S and O contents, thermogravimetry, infrared and Raman spectra. The most probable structure for the complex at a minimum of energy was calculated by the density functional theory (DFT):B3LYP/3-21G quantum mechanical method. The infrared and Raman spectra were analyzed and bands assigned through the DFT procedures, the stabilization energy being equal to: E(RB+HF-LYP)= -6442.67784a.u. Features of the infrared and Raman spectra confirm theoretical structural prediction with respect to the metal-ligand bonds: Cd-O, Cd-S and Cd-N. Full assignment of the vibrational spectra was also supported by a carefully analysis of the distorted geometries generated by the normal modes. |
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