FT-IR vibrational spectrum and DFT:B3LYP/6-311G structure and vibrational analysis of bis-serinenickel(II) complex:
Joanna Maria Ramos1, Otavio Versiane, Judith Felcman
1Instituto de Química, Departamento de Química, UFF, Morro de Valonguinho s/n, Niterói-Centro, CEP 24210-150, RJ, Brazil. joannamaria@uol.com.br
Abstract:
The bis-serinenickel(II) complex was synthesized, and the Fourier-transforms infrared spectra in the regions 4000-370 and 700-30 cm(-1) was measured. The second derivative spectra and band deconvolution analysis was also obtained. Density functional theory calculations, DFT:B3LYP/6-311G, were performed for the determination of geometrical structure and vibrational assignment for the bis-serinenickel(II) complex. 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 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 well with the observed ones.
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