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dc.contributor.authorShtukenberg, A.
dc.contributor.authorZhu, Q.
dc.contributor.authorCarter, Damien
dc.contributor.authorVogt, L.
dc.contributor.authorHoja, J.
dc.contributor.authorSchneider, E.
dc.contributor.authorSong, H.
dc.contributor.authorPokroy, B.
dc.contributor.authorPolishchuk, I.
dc.contributor.authorTkatchenko, A.
dc.contributor.authorOganov, A.
dc.contributor.authorRohl, Andrew
dc.contributor.authorTuckerman, M.
dc.contributor.authorKahr, B.
dc.date.accessioned2017-07-27T05:20:03Z
dc.date.available2017-07-27T05:20:03Z
dc.date.created2017-07-26T11:11:21Z
dc.date.issued2017
dc.identifier.citationShtukenberg, A. and Zhu, Q. and Carter, D. and Vogt, L. and Hoja, J. and Schneider, E. and Song, H. et al. 2017. Powder diffraction and crystal structure prediction identify four new coumarin polymorphs. Chemical Science. 8 (7): pp. 4926-4940.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/54186
dc.identifier.doi10.1039/c7sc00168a
dc.description.abstract

Coumarin, a simple, commodity chemical isolated from beans in 1820, has, to date, only yielded one solid state structure. Here, we report a rich polymorphism of coumarin grown from the melt. Four new metastable forms were identified and their crystal structures were solved using a combination of computational crystal structure prediction algorithms and X-ray powder diffraction. With five crystal structures, coumarin has become one of the few rigid molecules showing extensive polymorphism at ambient conditions. We demonstrate the crucial role of advanced electronic structure calculations including many-body dispersion effects for accurate ranking of the stability of coumarin polymorphs and the need to account for anharmonic vibrational contributions to their free energy. As such, coumarin is a model system for studying weak intermolecular interactions, crystallization mechanisms, and kinetic effects.

dc.publisherRoyal Society of Chemistry Publishing
dc.relation.sponsoredbyhttp://purl.org/au-research/grants/arc/DP140101776
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/
dc.titlePowder diffraction and crystal structure prediction identify four new coumarin polymorphs
dc.typeJournal Article
dcterms.source.volume8
dcterms.source.number7
dcterms.source.startPage4926
dcterms.source.endPage4940
dcterms.source.issn2041-6520
dcterms.source.titleChemical Science
curtin.departmentScience and Mathematics Education Centre (SMEC)
curtin.accessStatusOpen access


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