Powder diffraction and crystal structure prediction identify four new coumarin polymorphs
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 com...
| Main Authors: | , , , , , , , , , , , , , |
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| Format: | Journal Article |
| Published: |
Royal Society of Chemistry Publishing
2017
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| Online Access: | http://purl.org/au-research/grants/arc/DP140101776 http://hdl.handle.net/20.500.11937/54186 |
| _version_ | 1848759305818341376 |
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| author | Shtukenberg, A. Zhu, Q. Carter, Damien Vogt, L. Hoja, J. Schneider, E. Song, H. Pokroy, B. Polishchuk, I. Tkatchenko, A. Oganov, A. Rohl, Andrew Tuckerman, M. Kahr, B. |
| author_facet | Shtukenberg, A. Zhu, Q. Carter, Damien Vogt, L. Hoja, J. Schneider, E. Song, H. Pokroy, B. Polishchuk, I. Tkatchenko, A. Oganov, A. Rohl, Andrew Tuckerman, M. Kahr, B. |
| author_sort | Shtukenberg, A. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T09:57:47Z |
| format | Journal Article |
| id | curtin-20.500.11937-54186 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:57:47Z |
| publishDate | 2017 |
| publisher | Royal Society of Chemistry Publishing |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-541862022-10-12T03:01:42Z Powder diffraction and crystal structure prediction identify four new coumarin polymorphs Shtukenberg, A. Zhu, Q. Carter, Damien Vogt, L. Hoja, J. Schneider, E. Song, H. Pokroy, B. Polishchuk, I. Tkatchenko, A. Oganov, A. Rohl, Andrew Tuckerman, M. Kahr, B. 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. 2017 Journal Article http://hdl.handle.net/20.500.11937/54186 10.1039/c7sc00168a http://purl.org/au-research/grants/arc/DP140101776 http://creativecommons.org/licenses/by/3.0/ Royal Society of Chemistry Publishing fulltext |
| spellingShingle | Shtukenberg, A. Zhu, Q. Carter, Damien Vogt, L. Hoja, J. Schneider, E. Song, H. Pokroy, B. Polishchuk, I. Tkatchenko, A. Oganov, A. Rohl, Andrew Tuckerman, M. Kahr, B. Powder diffraction and crystal structure prediction identify four new coumarin polymorphs |
| title | Powder diffraction and crystal structure prediction identify four new coumarin polymorphs |
| title_full | Powder diffraction and crystal structure prediction identify four new coumarin polymorphs |
| title_fullStr | Powder diffraction and crystal structure prediction identify four new coumarin polymorphs |
| title_full_unstemmed | Powder diffraction and crystal structure prediction identify four new coumarin polymorphs |
| title_short | Powder diffraction and crystal structure prediction identify four new coumarin polymorphs |
| title_sort | powder diffraction and crystal structure prediction identify four new coumarin polymorphs |
| url | http://purl.org/au-research/grants/arc/DP140101776 http://hdl.handle.net/20.500.11937/54186 |