title: Molecular structure, natural bond analysis, vibrational, and electronic spectra of aspartateguanidoacetatenickel(II), [Ni(Asp)(GAA)]·H₂O: DFT quantum mechanical calculations.
abstract: The aspartateguanidoacetatenickel (II) complex, [Ni(Asp)(GAA)], was synthesized and structural analysis was performed by means of the experimental methods: determination of the C, H, N and O contents, thermogravimetry, infrared and Raman spectroscopy. DFT:B3LYP/6-311G(d, p) calculations have been performed giving optimized structure and harmonic vibrational wavenumbers. Second derivative of the FT-infrared, FT-Raman and Surface Raman Enhanced Scattering (SERS) spectra, and band deconvolution analysis were also performed. Features of the FT-infrared, FT-Raman and SERS confirmed theoretical structure prediction. Full assignment of the vibrational spectrum was also supported by a carefully analysis of the distorted geometries generated by the normal modes. The Natural Bond Orbital analysis (NBO) was also carried out as a way to study the Ni (II) hybridization leading to the pseudo planar geometry of the framework, and the extension of the atomic N and O hybrid orbital of the different amino acids in the bond formation. Bands of charge transfer and d-d transitions were assigned in the UV-Vis spectrum.
authors.affiliation: IQ-UFF, Departamento de Química Inorgânica, Morro de Valonguinho s/n. - Centro, 24210-150 Niterói, RJ, Brazil.
authors.forename: J M
authors.initials: JM
authors.lastname: Ramos
authors.forename: M T
authors.initials: MT
authors.lastname: de M Cruz
authors.forename: A C
authors.initials: AC
authors.lastname: Costa
authors.forename: G F
authors.initials: GF
authors.lastname: Ondar
authors.forename: Glaucio B
authors.initials: GB
authors.lastname: Ferreira
authors.forename: L
authors.initials: L
authors.lastname: Raniero
authors.forename: A A
authors.initials: AA
authors.lastname: Martin
authors.forename: O
authors.initials: O
authors.lastname: Versiane
authors.forename: C A
authors.initials: CA
authors.lastname: Téllez Soto
mesh_terms: D001224:Aspartic Acid / Q000737:chemistry*; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D009532:Nickel / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: D009942:Organometallic Compounds; D001224:Aspartic Acid; D009532:Nickel