Article (Scientific journals)
Powder diffraction and crystal structure prediction identify four new coumarin polymorphs
Shtukenberg, Alexander G.; Zhu, Qiang; Carter, Damien J. et al.
2017In Chemical Science
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Abstract :
[en] 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.
Disciplines :
Chemistry
Author, co-author :
Shtukenberg, Alexander G.
Zhu, Qiang
Carter, Damien J.
Vogt, Leslie
Hoja, Johannes ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Schneider, Elia
Song, Hongxing
Pokroy, Boaz
Polishchuk, Iryna
Tkatchenko, Alexandre ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Oganov, Artem R.
Rohl, Andrew L.
Tuckerman, Mark E.
Kahr, Bart
More authors (4 more) Less
External co-authors :
yes
Language :
English
Title :
Powder diffraction and crystal structure prediction identify four new coumarin polymorphs
Publication date :
2017
Journal title :
Chemical Science
ISSN :
2041-6539
Publisher :
The Royal Society of Chemistry
Royal Society of Chemistry
Pages :
-
Peer reviewed :
Peer Reviewed verified by ORBi
Focus Area :
Physics and Materials Science
Available on ORBilu :
since 16 May 2017

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