Tracking anharmonic oscillations in the structure of β-1,3-diacetylpyrene
A recently discovered β polymorph of 1,3-diacetylpyrene has turned out to be a prominent negative thermal expansion material, with a linear thermal expansion coefficient of −199 (6) MK−1 at room temperature. Its unique properties can be linked to anharmonic oscillations in the crystal structure that...
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International Union of Crystallography
2025-01-01
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| Online Access: | https://journals.iucr.org/paper?S2052252524010443 |
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| author | A. Zwolenik A. Makal |
| author_facet | A. Zwolenik A. Makal |
| author_sort | A. Zwolenik |
| collection | DOAJ |
| description | A recently discovered β polymorph of 1,3-diacetylpyrene has turned out to be a prominent negative thermal expansion material, with a linear thermal expansion coefficient of −199 (6) MK−1 at room temperature. Its unique properties can be linked to anharmonic oscillations in the crystal structure that can be attributed to several weak C—H...O interactions. The onset and development of anharmonic effects have been successfully tracked over a wide (90–390 K) temperature range using single-crystal X-ray diffraction. Experimental data of sufficient quality combined with Hirshfeld atom refinement of the crystal structures enabled a quantitative analysis of elusive anharmonic effects within the Gram–Charlier formalism. This example highlights that quantum crystallography tools can and should be applied in structural analysis even for data collected at high temperatures as well as of standard (∼0.8 Å) resolution. |
| format | Article |
| id | doaj-art-779bd083dc5a458aa30f2723d514476e |
| institution | Kabale University |
| issn | 2052-2525 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | International Union of Crystallography |
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| series | IUCrJ |
| spelling | doaj-art-779bd083dc5a458aa30f2723d514476e2025-01-08T10:32:13ZengInternational Union of CrystallographyIUCrJ2052-25252025-01-01121233510.1107/S2052252524010443pen5002Tracking anharmonic oscillations in the structure of β-1,3-diacetylpyreneA. Zwolenik0A. Makal1Biological and Chemical Research Centre, Faculty of Chemistry, University of Warsaw, Żwirki i Wigury 101, 02-089 Warszawa, PolandBiological and Chemical Research Centre, Faculty of Chemistry, University of Warsaw, Żwirki i Wigury 101, 02-089 Warszawa, PolandA recently discovered β polymorph of 1,3-diacetylpyrene has turned out to be a prominent negative thermal expansion material, with a linear thermal expansion coefficient of −199 (6) MK−1 at room temperature. Its unique properties can be linked to anharmonic oscillations in the crystal structure that can be attributed to several weak C—H...O interactions. The onset and development of anharmonic effects have been successfully tracked over a wide (90–390 K) temperature range using single-crystal X-ray diffraction. Experimental data of sufficient quality combined with Hirshfeld atom refinement of the crystal structures enabled a quantitative analysis of elusive anharmonic effects within the Gram–Charlier formalism. This example highlights that quantum crystallography tools can and should be applied in structural analysis even for data collected at high temperatures as well as of standard (∼0.8 Å) resolution.https://journals.iucr.org/paper?S2052252524010443molecular crystalsdynamical simulationsnegative thermal expansion materialsintermolecular interactionscharge spin and momentum densitiesquantum crystallographyanharmonic oscillations1,3-diacetylpyreneproperties of solids |
| spellingShingle | A. Zwolenik A. Makal Tracking anharmonic oscillations in the structure of β-1,3-diacetylpyrene IUCrJ molecular crystals dynamical simulations negative thermal expansion materials intermolecular interactions charge spin and momentum densities quantum crystallography anharmonic oscillations 1,3-diacetylpyrene properties of solids |
| title | Tracking anharmonic oscillations in the structure of β-1,3-diacetylpyrene |
| title_full | Tracking anharmonic oscillations in the structure of β-1,3-diacetylpyrene |
| title_fullStr | Tracking anharmonic oscillations in the structure of β-1,3-diacetylpyrene |
| title_full_unstemmed | Tracking anharmonic oscillations in the structure of β-1,3-diacetylpyrene |
| title_short | Tracking anharmonic oscillations in the structure of β-1,3-diacetylpyrene |
| title_sort | tracking anharmonic oscillations in the structure of β 1 3 diacetylpyrene |
| topic | molecular crystals dynamical simulations negative thermal expansion materials intermolecular interactions charge spin and momentum densities quantum crystallography anharmonic oscillations 1,3-diacetylpyrene properties of solids |
| url | https://journals.iucr.org/paper?S2052252524010443 |
| work_keys_str_mv | AT azwolenik trackinganharmonicoscillationsinthestructureofb13diacetylpyrene AT amakal trackinganharmonicoscillationsinthestructureofb13diacetylpyrene |