期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 61, 期 13-14, 页码 2995-3001出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2004.11.016
关键词
FT-IR spectrum; FT Raman spectrum; density functional theory (DFT); 5-bromo-2-nitropyridine
类别
The Fourier transform Raman and Fourier transform infrared spectra of 5-bromo-2-nitropyridine were recorded in the solid phase. The equilibrium geometry, natural atomic charges, harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by density functional B3LYP method with the 6-311++G(d,p) basis set. The scaled theoretical wavenumbers showed very good agreement with the experimental values. A detailed interpretations of the infrared and Raman spectra of 5-bromo-2-nitropyridine is reported on the basis of the calculated potential energy distribution (PED). The theoretical spectrograms for the Raman and IR spectra of the title molecule have been constructed. (c) 2004 Elsevier B.V. All rights reserved.
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