bei Google ScholarTitelangaben
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.
Bd. 7
(2024)
Heft 1
.
- 209.
ISSN 2399-3669
DOI: https://doi.org/10.1038/s42004-024-01294-0
Volltext
Angaben zu Projekten
| Projekttitel: |
Offizieller Projekttitel Projekt-ID Entschlüsselung der exotischen Chemie von Hochdruck-Stickstoffverbindungen 456543021 FOR 2125: "Structures, properties and reactions of carbonates at high temperatures and pressures" 242495784 FOR 2440: Materie im Inneren von Planeten - Hochdruck-, Planeten- und Plasmaphysik 280637173 Hochdrucksynthese neuartiger Stickstoff (N)-Halogen (Hal)-Verbindungen: binäre N-Hal und ternäre H-N-Hal (Hal = F, Cl, Br, I) 526080028 |
|---|---|
| Projektfinanzierung: |
Deutsche Forschungsgemeinschaft |
Abstract
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.