Determining hydrogen positions in crystal engineered organic molecular complexes by joint neutron powder and single crystal X-ray diffraction

Marc Schmidtmann, Paul Coster, Paul F. Henry, Valeska P. Ting, Mark T. Weller, Chick C. Wilson

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Abstract

The potential of neutron powder diffraction (NPD) to provide vital information on the determination of accurate hydrogen positions in organic molecular crystals is demonstrated through the study of a series of hydrogen bonded molecular complexes with relevance in crystal engineering. By studying complexes designed to contain short, strong hydrogen bonds, the findings are shown to be of particular importance in the study of proton transfer, and the often critical distinction between neutral complexes and salts in these molecular materials. The use of combined NPD and single crystal X-ray diffraction is shown to be particularly potent in this area.
Original languageEnglish
Pages (from-to)1232-1236
Number of pages5
JournalCrystEngComm
Volume16
Issue number7
Early online date22 Nov 2013
DOIs
Publication statusPublished - 1 Jan 2014

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