The paper is dedicated to preferred conformations of mefenamic acid in DMSO. A complex approach based on NME experiments and GIAO quantum chemical calculations was applied to reveal the dominant conformation of the mefenamic acid molecule (2-[(2,3-dimethylphenyl)amino]benzoic acid). Unlike the nuclear Overhauser effect measurements, this method is fast and provides qualitative information on preferred conformations of small molecules in solutions. Obtained results agree well with the X-ray investigation data.
Determination of preferred conformations of mefenamic acid in DMSO by NMR spectroscopy and GIAO calculation
I. A. Khodov, K. V. Belov, S. V. Efimov, L. A. E. Batista de Carvalho; Determination of preferred conformations of mefenamic acid in DMSO by NMR spectroscopy and GIAO calculation. AIP Conf. Proc. 11 January 2019; 2063 (1): 040007. https://doi.org/10.1063/1.5087339
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