Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 61, Issue 1-2, Pages 337-345Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2004.02.037
Keywords
aspartate hydroxo-aqua nickel (11) complex; FT-infrared spectrum; DFT; B3LYP/3-21G and 6-311G structural parameters and spectrum
Categories
Ask authors/readers for more resources
Aspartate hydroxo-aqua nickel (II) complex was synthesized and the structural analysis was carried out through the following methods: determination of the C, N, O and H contents, thermogravimetry and infrared spectrum. Several hypothetic structures were calculated by means of DFT: B3LYP/3-21G and B3LYP/6-311G quantum mechanical method. For [Ni(Asp)(OH)(H2O)] we have obtained the minimum of energy and no imaginary frequencies in the calculated infrared spectrum. Moreover, the experimental FT-infrared spectrum shows that the two N-H stretching follow the Bellamy-Williams relation proposed for primary amines. Coordination water bands were also observed in the infrared spectrum. For reasons of accomplishment, the Fourier transforms infrared and Raman spectra of acid aspartic were also discussed. (C) 2004 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available