title: Fourier transform infrared spectrum, vibrational analysis and structural determinations of the trans-bis(glycine)nickel(II) complex by means of the RHF/6-311G and DFT:B3LYP/6-31G and 6-311G methods.
abstract: The trans-bis(glycine)nickel(II) complex was synthesized, and the Fourier transform infrared spectra in the regions 4000-370 cm(-1) and 700-30 cm(-1) were measured. Band deconvolution analysis and the second derivative of the infrared spectrum were also performed. The determination of the geometrical structure in the trans position of the glycine ligands around Ni(II) for the trans-bis(glycine)nickel(II) complex as well as the vibrational assignment were assisted by RHF/6-311G and by Density Functional Theory calculations, DFT:B3LYP/6-31G and 6-311G basis sets. A full discussion of the framework vibrational modes was done using as criteria the geometry study of distorted structures generated for the vibrational modes. Incidentally, Normal Coordinate Analysis was carried out for the Ni(N)(2)(O)(2) structural fragment. The calculated DFT spectra in the high- and low-energy regions agree with the observed ones.
authors.affiliation: Instituto de Química, Departamento de Química Inorgânica-UFF, Morro de Valonguinho s/n, Niterói, RJ, 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 Soto
mesh_terms: D005998:Glycine / Q000031:analogs & derivatives* / Q000737:chemistry; D008956:Models, Chemical; D009942:Organometallic Compounds / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D014732:Vibration
chemical_list: D009942:Organometallic Compounds; C527686:trans-bis(glycine)nickel(II); D005998:Glycine