Reference : Powder diffraction and crystal structure prediction identify four new coumarin polymorphs
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
Physics and Materials Science
http://hdl.handle.net/10993/31179
Powder diffraction and crystal structure prediction identify four new coumarin polymorphs
English
Shtukenberg, Alexander G. [> >]
Zhu, Qiang [> >]
Carter, Damien J. [> >]
Vogt, Leslie [> >]
Hoja, Johannes mailto [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 mailto [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 [> >]
2017
Chemical Science
The Royal Society of Chemistry
Royal Society of Chemistry
-
Yes
International
2041-6520
2041-6539
[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.
http://hdl.handle.net/10993/31179
10.1039/C7SC00168A
http://dx.doi.org/10.1039/C7SC00168A

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