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

作者：Ramos J M; Cruz M T de M; Costa A C Jr; Ondar G F; Ferreira Glaucio B; Raniero L; Martin A A; Versiane O; Tellez Soto C A

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2012, 97: 1041-1051.

DOI：10.1016/j.saa.2012.07.087

• DFT:B3LYP/6-311G(d, p)
• FT-infrared
• FT-Raman spectra
• Aspartateguanidoacetatenickel(II) complex
• UV-Vis spectrum
• SERS

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.

• 出版日期2012-11