A solid-state dehydration process in an organic material associated with substantial hydrogen-bond reorganization, investigated by powder x-ray diffraction

Marti-Rujas, Javier, Morte-Ródenas, Anabel, Guo, Fang, Thomas, Nigel, Fujii, Kotaro, Kariuki, Benson ORCID: https://orcid.org/0000-0002-8658-3897 and Harris, Kenneth David Maclean ORCID: https://orcid.org/0000-0001-7855-8598 2010. A solid-state dehydration process in an organic material associated with substantial hydrogen-bond reorganization, investigated by powder x-ray diffraction. Crystal Growth and Design 10 (7) , pp. 3176-3181. 10.1021/cg100330c

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Abstract

Solid tert-butylammonium acetate monohydrate undergoes a facile solid-state dehydration process under ambient conditions, in which single crystals of the monohydrate phase transform to a microcrystalline powder of an anhydrous product phase. The structural properties of the anhydrous phase have been determined directly from powder X-ray diffraction data, employing the direct-space genetic algorithm technique for structure solution followed by Rietveld refinement, allowing rationalization of the structural changes associated with the dehydration process. The dehydration process is associated with substantial reorganization of the hydrogen bonding arrangement, although one component of the hydrogen-bonding scheme is actually preserved in the transformation

Item Type:	Article
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	American Chemical Society
ISSN:	1528-7483
Last Modified:	18 Oct 2022 13:11
URI:	https://orca.cardiff.ac.uk/id/eprint/12822

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