Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 62, Issue 1-3, Pages 740-751Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2005.02.043
Keywords
FTIR and FT-Raman spectra; ab initio and DFT; 2-bromo-4-methyl-phenylamine; vibrational assignment; thermodynamic properties
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The FTIR and FT-Raman spectra of 2-bromo-4-methyl-phenylamine (BMP) have been recorded. From the standard geometrical parameters the geometry of BMP was optimized at ab initio and DFT levels of theory with complete relaxation in the potential energy surface using 6-311+g(d,p) and 6-311 +g(2df,2p) basis sets. Several thermodynamic parameters were also calculated for the minimum energy conformer at ab initio and DFT level of theories. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. Majority of the computed wavenumbers were found to be in good agreement with the experimental observations. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms. (c) 2005 Elsevier B.V. All rights reserved.
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