Fourier-transform infrared spectrum of aspartate hydroxo-aqua nickel (II) complex and DFT-B3LYP/3-21G and 6-311G structural and vibrational calculations
| Autor: | Otávio Versiani Cabral, Claudio A. Téllez S, Judith Felcman, Tiago Giannerini |
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| Rok vydání: | 2005 |
| Předmět: |
Molecular Structure
Nitrogen Infrared Chemistry Spectrum (functional analysis) Analytical chemistry chemistry.chemical_element Infrared spectroscopy Spectrum Analysis Raman Vibration Atomic and Molecular Physics and Optics Analytical Chemistry Oxygen Thermogravimetry symbols.namesake Nickel Fourier transform Spectroscopy Fourier Transform Infrared symbols Physical chemistry Raman spectroscopy Instrumentation Spectroscopy Hydrogen |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 61:337-345 |
| ISSN: | 1386-1425 |
| Popis: | 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 2 O)] 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. |
| Databáze: | OpenAIRE |
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