Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 71, Issue 1, Pages 23-30Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2007.11.016
Keywords
FTIR and FT-Raman spectra; ab initio and DFT; 5-amino-2-nitrobenzoic acid; hydrogen bonding; vibrational assignments
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The FTIR and FT-Raman spectra of 5-amino-2-nitrobenzoic acid (ANB) have been recorded in the region 400-4000 cm(-1). The observed frequencies were assigned to different modes of vibrations on the basis of fundamental, combination and overtones. The geometry has been optimized with complete relaxation on the potential energy surface at HF, MP2 and B3LYP level of theories using 6-311++G(d,p) basis set and compared with the crystal data. The possible hydrogen bond interaction has been estimated taking a model compound. Further harmonic vibrational frequency calculations have been carried out at HF and B3LYP levels and the scaled values were in good agreement with majority of the experimental observations. The theoretically constructed spectra coincide satisfactorily with those of experimental spectra. (C) 2007 Elsevier B.V. All rights reserved.
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