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Issue 19, 2012
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Probing hydrogen positions in hydrous compounds: information from parametric neutron powder diffraction studies

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Abstract

We demonstrate the extent to which modern detector technology, coupled with a high flux constant wavelength neutron source, can be used to obtain high quality diffraction data from short data collections, allowing the refinement of the full structures (including hydrogen positions) of hydrous compounds from in situ neutron powder diffraction measurements. The in situ thermodiffractometry and controlled humidity studies reported here reveal that important information on the reorientations of structural water molecules with changing conditions can be easily extracted, providing insight into the effects of hydrogen bonding on bulk physical properties. Using crystalline BaCl2·2H2O as an example system, we analyse the structural changes in the compound and its dehydration intermediates with changing temperature and humidity levels to demonstrate the quality of the dynamic structural information on the hydrogen atoms and associated hydrogen bonding that can be obtained without resorting to sample deuteration.

Graphical abstract: Probing hydrogen positions in hydrous compounds: information from parametric neutron powder diffraction studies

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Publication details

The article was received on 07 Feb 2012, accepted on 21 Mar 2012 and first published on 21 Mar 2012


Article type: Paper
DOI: 10.1039/C2CP40366H
Citation: Phys. Chem. Chem. Phys., 2012,14, 6914-6921
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    Probing hydrogen positions in hydrous compounds: information from parametric neutron powder diffraction studies

    V. P. Ting, P. F. Henry, M. Schmidtmann, C. C. Wilson and M. T. Weller, Phys. Chem. Chem. Phys., 2012, 14, 6914
    DOI: 10.1039/C2CP40366H

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