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Powder diffraction and crystal structure prediction identify four new coumarin polymorphs

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Hoja,  Johannes
Theory, Fritz Haber Institute, Max Planck Society;
Physics and Materials Science Research Unit, University of Luxembourg;

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Tkatchenko,  Alexandre
Theory, Fritz Haber Institute, Max Planck Society;
Physics and Materials Science Research Unit, University of Luxembourg;

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Citation

Shtukenberg, A. G., Zhu, Q., Carter, D. J., Vogt, L., Hoja, J., Schneider, E., et al. (2017). Powder diffraction and crystal structure prediction identify four new coumarin polymorphs. Chemical Science, 8(7), 4926-4940. doi:10.1039/c7sc00168a.


Cite as: https://hdl.handle.net/11858/00-001M-0000-002D-521E-7
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 fromthe 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.