Fourier transform infrared and Raman spectra, and AB initio calculations for cadmium(II)-cysteinate glycinate complex [Cd(Cys)(Gly)].
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.
Departamento de Química, PUC-Rio, Rua Marquês de Sao Vicente, 225 Gávea, CEP, 22453-070, Rio de Janeiro, RJ, Brazil. joannamaria@uol.com.br
Joanna Maria
JM
Ramos
Grisset
G
Faget O
Judith
J
Felcman
Claudio A
CA
Téllez S
D002104:Cadmium / Q000737:chemistry*; D003545:Cysteine / Q000737:chemistry*; D005998:Glycine / Q000032:analysis*; D008024:Ligands; D008670:Metals / Q000737:chemistry; D008958:Models, Molecular; D008962:Models, Theoretical; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D015203:Reproducibility of Results; D013055:Spectrophotometry, Infrared / Q000379:methods; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D013818:Thermogravimetry / Q000379:methods; D014867:Water / Q000737:chemistry
D008024:Ligands; D008670:Metals; D009942:Organometallic Compounds; C538813:cadmium(II)-cysteinate glycinate; D002104:Cadmium; D014867:Water; D003545:Cysteine; D005998:Glycine