title: FT-IR vibrational spectrum and DFT:B3LYP/6-31G and B3LYP/6-311G structure and vibrational analysis of glycinate-guanidoacetate nickel (II) complex: [Ni(Gly)(Gaa)].
abstract: The glycinate-guanidoacetate nickel (II) complex was synthesized and obtained as a crystalline powder. The characterization of this complex was performed by means of the experimental methods: CHN-O elemental analysis, atomic absorption spectrometry, thermo-gravimetric analysis and infrared spectrum. Density functional theory calculations, DFT:B3LYP/6-31G and B3LYP/6-311G, were performed for the determination of geometrical structure and vibrational assignment for the glycinate-guanidoacetate nickel (II) complex. A full discussion of the framework vibrational modes was done using as criteria the study of the distorted geometric structures generated for each one of the vibrational modes in the low energy region. As results of this research we have obtained and characterized a novel complex, glycinate-guanidoacetate nickel (II), [Ni(Gly)(Gaa)], and we deduced the most probable structure using the experimental data of the infrared spectrum in conjunction with the theoretical DFT procedures. The calculated DFT spectra in the high and low energy regions agree well with the observed ones.
authors.affiliation: Departamento de Química, Pontifícia Universidade Católica do Rio de Janeiro, Rua Marquês de São Vicente, 225-Gávea, Rio de Janeiro, Brazil. joannamaria@uol.com.br
authors.forename: Joanna Maria
authors.initials: JM
authors.lastname: Ramos
authors.forename: Otavio
authors.initials: O
authors.lastname: Versiane
authors.forename: Judith
authors.initials: J
authors.lastname: Felcman
authors.forename: Claudio A
authors.initials: CA
authors.lastname: Téllez S
mesh_terms: D005998:Glycine / Q000031:analogs & derivatives* / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D009532:Nickel / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D014732:Vibration
chemical_list: D009532:Nickel; C004946:glycocyamine; D005998:Glycine