Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1238386 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2007 | 9 Pages |
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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Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Joanna Maria Ramos, Otavio Versiane, Judith Felcman, Claudio A. Téllez Soto,