title: FT-IR vibrational spectrum and DFT:B3LYP/6-31G structure and vibrational analysis of guanidinoaceticserinenickel(II) complex: [Ni(GAA)(Ser)].
abstract: Vibrational assignment and structural determination for the guanidinoaceticserinenickel(II) complex have been made through DFT:B3LYP/6-31G calculations. 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, the normal co-ordinate treatments have been made in order to clarify the assignments for the Ni(N)(2)(O)(2) structural fragment. The calculated DFT spectra in the high and low energy regions agree well with the observed ones.
authors.affiliation: Instituto de Química, Departamento de Química, UFF, Morro de Valonguinho s/n, Niterói, Centro CEP 24210-150, 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: D019342:Acetic Acid / Q000737:chemistry* / Q000378:metabolism; D002244:Carbon / Q000737:chemistry; D004577:Electron Probe Microanalysis; D006146:Guanidines / Q000737:chemistry* / Q000378:metabolism; D006859:Hydrogen / Q000737:chemistry; D008956:Models, Chemical; D009532:Nickel / Q000737:chemistry* / Q000378:metabolism; D009584:Nitrogen / Q000737:chemistry; D010100:Oxygen / Q000737:chemistry; D012694:Serine / Q000737:chemistry* / Q000378:metabolism; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D006146:Guanidines; D012694:Serine; D002244:Carbon; D009532:Nickel; D006859:Hydrogen; D009584:Nitrogen; D019342:Acetic Acid; D010100:Oxygen