Experimental (FTIR and FT-Raman) and ab initio and DFT study of vibrational frequencies of 5-amino-2-nitrobenzoic acid

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
M RamalingamJ Swaminathan

Abstract

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.

References

Jan 1, 1975·Biochemical Society Transactions·D Bellamy
May 1, 1990·Journal of Molecular Evolution·S Tyagi, C Ponnamperuma

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Citations

Mar 27, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·V BalachandranA Nataraj
Dec 16, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·V ThanikachalamY Erdogdu
Oct 1, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·V UdayakumarS Ramalingam
Jun 28, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·M GovindarajanF Tedlamelekot
Jun 8, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Mehmet KarabacakMehmet Cinar
Feb 6, 2010·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·S RamalingamS Mohan

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