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Issue 7, 2017
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Powder diffraction and crystal structure prediction identify four new coumarin polymorphs

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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.

Graphical abstract: Powder diffraction and crystal structure prediction identify four new coumarin polymorphs

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Publication details

The article was received on 12 Jan 2017, accepted on 30 Apr 2017 and first published on 15 May 2017


Article type: Edge Article
DOI: 10.1039/C7SC00168A
Citation: Chem. Sci., 2017,8, 4926-4940
  • Open access: Creative Commons BY license
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    Powder diffraction and crystal structure prediction identify four new coumarin polymorphs

    A. G. Shtukenberg, Q. Zhu, D. J. Carter, L. Vogt, J. Hoja, E. Schneider, H. Song, B. Pokroy, I. Polishchuk, A. Tkatchenko, A. R. Oganov, A. L. Rohl, M. E. Tuckerman and B. Kahr, Chem. Sci., 2017, 8, 4926
    DOI: 10.1039/C7SC00168A

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