Fourier transform infrared and Raman spectra, and AB initio calculations for cadmium(II)–cysteinate glycinate complex [Cd(Cys)(Gly)

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) = −6442.67784 a.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.