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

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

    Research output: Contribution to journalArticlepeer-review

    36 Citations (Scopus)

    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.
    Original languageEnglish
    Pages (from-to)972-985
    Number of pages14
    JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
    Volume96
    DOIs
    Publication statusPublished - 2012

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