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

被引：16

作者：

Ramos, Joanna Maria ^{[1
]}

Grisset, Faget O. ^{[1
]}

Felcman, Judith ^{[1
]}

Claudio, A. Tellez S. ^{[2
]}

机构：

[1] Pontificia Univ Catolica Rio de Janeiro, Dept Quim, BR-22453070 Rio de Janeiro, Brazil

[2] Univ Fed Fluminense, Inst Quim, Dept Quim, BR-24210150 Niteroi, RJ, Brazil

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2008年 / 71卷 / 04期

关键词：

Linkage isomers; Cysteinate glycinate cadmium(II) complex; Fr-infrared and Raman spectra; DFT:B3LYP/3-21G calculations and vibrational assignments;

D O I：

10.1016/j.saa.2008.04.012

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

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. (c) 2008 Elsevier B.V. All rights reserved.

引用

页码：1364 / 1370

页数：7

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