at Google ScholarTitle data
Zhou, Wenju ; Yin, Yuqing ; Laniel, Dominique ; Aslandukov, Andrii ; Bykova, Elena ; Pakhomova, Anna ; Hanfland, Michael ; Poreba, Tomasz ; Mezouar, Mohamed ; Dubrovinsky, Leonid ; Dubrovinskaia, Natalia:
Polymorphism of pyrene on compression to 35 GPa in a diamond anvil cell.
In: Communications Chemistry.
Vol. 7
(2024)
Issue 1
.
- 209.
ISSN 2399-3669
DOI: https://doi.org/10.1038/s42004-024-01294-0
Abstract in another language
Structural studies of pyrene have been limited to below 2 GPa. Here, we report on investigations of pyrene up to ~35 GPa using in situ single-crystal synchrotron X-ray diffraction in diamond anvil cells and ab initio calculations. They reveal the phase transitions from pyrene-I to pyrene-II (0.7 GPa), and to the previously unreported pyrene-IV (2.7 GPa), and pyrene-V (7.3 GPa). The structure and bonding analysis shows that gradual compression results in continuous compaction of molecular packing, eventually leading to curvature of molecules, which has never been observed before. Large organic molecules exhibit unexpectedly high conformational flexibility preserving pyrene-V up to 35 GPa. Ab initio calculations suggest that the phases we found are thermodynamically metastable compared to pyrene-III previously reported at 0.3 and 0.5 GPa. Our study contributes to the fundamental understanding of the polymorphism of polycyclic aromatic hydrocarbons and calls for further theoretical exploration of their structure–property relationships.
Further data
| Item Type: | Article in a journal |
|---|---|
| Refereed: | Yes |
| Institutions of the University: | Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Professor Materials Physics and Technology at Extreme Conditions Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Professor Materials Physics and Technology at Extreme Conditions > Professor Materials Physics and Technology at Extreme Conditions - Univ.-Prof. Dr. Natalia Doubrovinckaia |
| Result of work at the UBT: | Yes |
| DDC Subjects: | 500 Science > 530 Physics |
| Date Deposited: | 08 Oct 2024 06:19 |
| Last Modified: | 08 Oct 2024 06:19 |
| URI: | https://eref.uni-bayreuth.de/id/eprint/90582 |