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Raman and IR spectroscopic studies of fenamates - conformational differences in polymorphs of flufenamic acid, mefenamic acid and tolfenamic acid

Raman and IR spectroscopic studies of fenamates - conformational differences in polymorphs of flufenamic acid, mefenamic acid and tolfenamic acid

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Authors

  • Saima Jabeen
  • Trevor J. Dines
  • Stephen A. Leharne
  • Babur Z. Chowdhry

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Original languageEnglish
Pages972-985
Number of pages14
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Journal publication date2012
Volume96
DOIs
StatePublished

Abstract

Solid-state Raman and IR spectra of two polymorphic forms of each of three fenamates (flufenamic acid, mefenamic acid and tolfenamic acid) display subtle but highly reproducible differences. Many of these spectral differences can be ascribed to different conformations of these molecules, involving two of four possible orientations of one substituted benzene ring with respect to the other. Interpretation of the vibrational spectra in terms of conformational differences has been facilitated by DFT calculations at the B3LYP/cc-pVDZ level for each conformer. The calculated spectra are compared with the experimental spectra in order to identify the conformers present in two polymorphic forms in each case, and detailed band assignments are obtained from the DFT calculations. © 2012 Elsevier B.V. All rights reserved.

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