Journal
CHEMICAL PHYSICS LETTERS
Volume 335, Issue 1-2, Pages 57-63Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(01)00019-7
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The structure of acetylsalicylic acid (2-(acetoyloxy)benzoic acid; Aspirin) has been studied by variable temperature single crystal neutron diffraction. The usual large torsional librational motion of the terminal methyl group is observed and its temperature dependence analysed using a simple model for the potential. yielding the force constant and barrier height for this motion. In addition, asymmetry of the scattering density of the proton involved in the hydrogen bond forming the carboxylic acid dimer motif is observed at temperatures above 200 K. This asymmetry is discussed in terms of its possible implications for the shape of the hydrogen bonding potential well. (C) 2001 Elsevier Science B.V. All rights reserved.
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