期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 71, 期 2, 页码 449-457出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2007.12.033
关键词
Vibrational analysis; 2-Amino 4-hydroxy 6-triflouromethylpyridine; DFT calculations; FTIR; FT-Raman
类别
This work deals with the vibrational spectroscopy of 2-amino 4-hydroxy 6-triflouromethylpyrimidine (AHFMP) by means of quantum chemical calculations. The mid and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-31G* and B3LYP/6-311+G** method and basic set combinations. Normal co-ordinate calculations were performed with the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between observed and calculated frequencies. Simulation of infrared and Raman spectra utilizing the results of these calculations led to excellent overall agreement with the observed spectral patterns. The SQM approach applying selective scaling of the DFT force field was shown to be superior to the uniform scaling method in its ability to allow for making modifications in the band assignment, resulting in more accurate simulation of IR and Raman Spectra. (c) 2008 Elsevier B.V. All rights reserved.
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