Powder diffraction and crystal structure prediction identify four new coumarin polymorphs [electronic resource].
- Washington, D.C. : United States. National Nuclear Security Administration, 2017. and Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
- Physical Description:
- pages 4,926-4,940 : digital, PDF file
- Additional Creators:
- University of Nevada, Las Vegas, United States. National Nuclear Security Administration, and United States. Department of Energy. Office of Scientific and Technical Information
- Restrictions on Access:
- Free-to-read Unrestricted online access
- 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.
- Published through SciTech Connect., 05/15/2017., Chemical Science 8 7 ISSN 2041-6520; CSHCBM AM, and Alexander G. Shtukenberg; Qiang Zhu; Damien J. Carter; Leslie Vogt; Johannes Hoja; Elia Schneider; Hongxing Song; Boaz Pokroy; Iryna Polishchuk; Alexandre Tkatchenko; Artem R. Oganov; Andrew L. Rohl; Mark E. Tuckerman; Bart Kahr.
- Funding Information:
- NA0001982 and AC02-98CH10086
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