期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 78, 期 5, 页码 1625-1632出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2011.02.018
关键词
2-Chloro-6-methoxypyridine; DFT; FTIR; FT-Raman
类别
The Fourier transform infrared (FTIR) and FT-Raman spectra of 2-chloro-6-methoxypyridine have been recorded in the range 3700-400 and 3700-100 cm(-1), respectively. The complete vibrational assignment and analysis of the fundamental modes of the compound was carried out using the observed FTIR and FT-Raman data. The vibrational frequencies determined experimentally were compared with the theoretical frequencies computed by OFT gradient calculations (B3LYP method) employing the 6-31G(d,p), cc-pVTZ and/6-311++G(d,p) basis sets for the optimised geometry of the compound. The geometry and normal modes of vibration obtained from the DFT methods are in good agreement with the experimental data. The normal co-ordinate analysis was also carried out using OFT force fields utilising Wilson's FG matrix method. The influence of the substituents bulky chlorine atom and the methoxy group on the spectral characteristics of the compound has been discussed. The electronic spectrum determined by TD-DFT method is compared with the observed electronic spectrum. (C) 2011 Elsevier B.V. All rights reserved.
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