NDLI: Molecular structure, natural bond analysis, vibrational, and electronic spectra of aspartateguanidoacetatenickel(II), [Ni(Asp)(GAA)]·H2O: DFT quantum mechanical calculations.

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Molecular structure, natural bond analysis, vibrational, and electronic spectra of aspartateguanidoacetatenickel(II), [Ni(Asp)(GAA)]·H2O: DFT quantum mechanical calculations.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Ondar, G. F. Martin, A. A. Costa, A. C. Ferreira, Glaucio B. Raniero, L. Versiane, O. Ramos, J. M. de M. Cruz, M. T. Téllez Soto, C. A.
Description	Country affiliation: Brazil Author Affiliation: Ramos JM ( IQ-UFF, Departamento de Química Inorgânica, Morro de Valonguinho s/n. - Centro, 24210-150 Niterói, RJ, Brazil.)
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.
ISSN	13861425
Volume Number	97
e-ISSN	18733557
Journal	Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Language	English
Publisher	Elsevier
Publisher Date	2012-11-01
Publisher Place	Great Britain (UK)
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Aspartic Acid Chemistry Electrons Models, Molecular Nickel Organometallic Compounds Quantum Theory Spectrum Analysis, Raman Vibration Molecular Conformation Spectrophotometry, Ultraviolet Spectroscopy, Fourier Transform Infrared Thermodynamics Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy
Content Type	Text
Resource Type	Article
Subject	Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation

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