Fourier-transform infrared spectrum of aspartate hydroxo-aqua nickel (II) complex and DFT-B3LYP/3-21G and 6-311G structural and vibrational calculations

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 61; no. 1; pp. 337 - 345
• Main Authors: Versiani Cabral, Otávio, Téllez S, Claudio A., Giannerini, Tiago, Felcman, Judith
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 2005
• Subjects: Aspartate hydroxo-aqua nickel (II) complex; DFT: B3LYP/3-21G and 6-311G structural parameters and spectrum; FT-infrared spectrum; Hydrogen - chemistry; Molecular Structure; Nickel - chemistry; Nitrogen - chemistry; Oxygen - chemistry; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis, Raman; Vibration; DFT: B3LYP/3-21G and 6-311G structural parameters and spectrum; Aspartate hydroxo-aqua nickel (II) complex; FT-infrared spectrum
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2004.02.037

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)(H 2O)] 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.