Tuning proton disorder in 3,5-dinitrobenzoic acid dimers: the effect of local environment

Jones, A. O. F., Blagden, Nicholas, McIntyre, G. J. , Parkin, A., Seaton, C. C., Thomas, L. H. and Wilson, C. C. (2013) Tuning proton disorder in 3,5-dinitrobenzoic acid dimers: the effect of local environment. Crystal Growth and Design, 13 (2). pp. 497-509. ISSN 1528-7483

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The carboxylic acid dimer is a frequently observed intermolecular association used in crystal engineering and design, which can show proton disorder across its hydrogen bonds. Proton disorder in benzoic acid dimers is a dynamic, temperature-dependent process whose reported occurrence is still relatively rare. A combination of variable temperature X-ray and neutron diffraction has been applied to demonstrate the effect of local crystalline environment on both the degree and onset of proton disorder in 3,5-dinitrobenzoic acid dimers. Dimers which have significantly asymmetric local intermolecular interactions are found to have a higher onset temperature for occupation of a second hydrogen atom site to be observed, indicating a greater energy asymmetry between the two configurations. Direct visualization of the electron density of hydrogen atoms within these dimers using high resolution X-ray diffraction data to characterize this disorder is shown to provide remarkably good agreement with that derived from neutron data. © 2013 American Chemical Society.

Keywords:Acid dimers, Benzoic acid, Carboxylic acid dimers, Direct visualization, High resolution X ray diffraction, Hydrogen atoms, Intermolecular association, Intermolecular interactions, Local environments, Neutron data, Onset temperature, Proton disorder, Temperature dependent, Variable temperature, X-Ray and neutron diffraction, Carboxylic acids, Hydrogen bonds, Neutron diffraction, Protons, X ray diffraction, Dimers
Subjects:C Biological Sciences > C720 Biological Chemistry
F Physical Sciences > F100 Chemistry
Divisions:College of Science > School of Pharmacy
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ID Code:8743
Deposited On:03 Apr 2013 20:09

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