Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1233869 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2008 | 7 Pages |
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 â LYP) = â6442.67784 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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Joanna Maria Ramos, Grisset Faget O., Judith Felcman, Claudio A. Téllez S.,