期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 61, 期 8, 页码 1811-1819出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2004.07.012
关键词
2,6-dibromo-4-nitroaniline; 2-(methylthio)aniline; vibrational spectra; density functional theory; vibrational assignments
类别
The FTIR and FT-Raman spectra of 2,6-dibromo-4-nitroaniline (2,6-DB4NA) in solid phase and 2-(methylthio)aniline (2-MTA) in liquid phase were measured. The geometry and normal vibrations have been obtained from the density functional theory (DFF) with the B3LYP method employing the 6-31G* basis set. Scale factors, which bring computational frequencies in closer agreement with the experimental data, have been calculated for predominant vibrational motions of the normal modes. The effects of the amino, bromine, nitro, thio and methyl substituents on vibrational frequencies have been investigated. The infrared and Raman spectra were also predicted from the calculated intensities. The observed and the calculated spectra were found to be in good agreement. (c) 2004 Elsevier B.V. All rights reserved.
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