FT-IR vibrational spectrum and DFT:B3LYP/6-31G structure and vibrational analysis of guanidinoaceticserinenickel(II) complex: [Ni(GAA)(Ser) |
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Authors: | Ramos Joanna Maria Versiane Otavio Felcman Judith Téllez Soto Claudio A |
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Affiliation: | Instituto de Química, Departamento de Química, UFF, Morro de Valonguinho s/n, Niterói, Centro CEP 24210-150, RJ, Brazil. joannamaria@uol.com.br |
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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. |
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