Structural transformations and stability of benzo[a]pyrene under high pressure
Benzo[a]pyrene (BaP), C20H12, is a representative of polycyclic aromatic hydrocarbons (PAHs), which are ubiquitous in nature and the universe, where they are subjected to extreme conditions. This paper reports the results of investigations of the high-pressure behavior of BaP up to 28 GPa using in s...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2025-01-01
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| Series: | IUCrJ |
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| Online Access: | https://journals.iucr.org/paper?S2052252524010455 |
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| author | Wenju Zhou Andrey Aslandukov Anastasiia Minchenkova Michael Hanfland Leonid Dubrovinsky Natalia Dubrovinskaia |
| author_facet | Wenju Zhou Andrey Aslandukov Anastasiia Minchenkova Michael Hanfland Leonid Dubrovinsky Natalia Dubrovinskaia |
| author_sort | Wenju Zhou |
| collection | DOAJ |
| description | Benzo[a]pyrene (BaP), C20H12, is a representative of polycyclic aromatic hydrocarbons (PAHs), which are ubiquitous in nature and the universe, where they are subjected to extreme conditions. This paper reports the results of investigations of the high-pressure behavior of BaP up to 28 GPa using in situ synchrotron single-crystal X-ray diffraction. We identified two previously unknown polymorphs, BaP-II (P21/c) at 4.8 GPa and BaP-III (P1) at 7.1 GPa. The structural transformation from BaP-I (P21/c) to BaP-II (P21/c) manifests as an abrupt change in the intermolecular angle and the unit-cell parameters a and b, whereas the transformation from BaP-II (P21/c) to BaP-III (P1) is characterized by a decrease in symmetry. According to density functional theory calculations, BaP-III is the most stable phase above 3.5 GPa. These studies advance our understanding of the structural dynamics and stability of PAHs under high pressure. |
| format | Article |
| id | doaj-art-1715df3231874a7ca3d36dee9af7fd90 |
| institution | Kabale University |
| issn | 2052-2525 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | IUCrJ |
| spelling | doaj-art-1715df3231874a7ca3d36dee9af7fd902025-01-08T10:32:13ZengInternational Union of CrystallographyIUCrJ2052-25252025-01-01121162210.1107/S2052252524010455lq5058Structural transformations and stability of benzo[a]pyrene under high pressureWenju Zhou0Andrey Aslandukov1Anastasiia Minchenkova2Michael Hanfland3Leonid Dubrovinsky4Natalia Dubrovinskaia5Material Physics and Technology at Extreme Conditions, Laboratory of Crystallography, University of Bayreuth, 95447 Bayreuth, GermanyMaterial Physics and Technology at Extreme Conditions, Laboratory of Crystallography, University of Bayreuth, 95447 Bayreuth, GermanyBayerisches Geoinstitut, University of Bayreuth, 95440 Bayreuth, GermanyEuropean Synchrotron Radiation Facility, CS 40220, 38043 Grenoble Cedex 9, FranceBayerisches Geoinstitut, University of Bayreuth, 95440 Bayreuth, GermanyMaterial Physics and Technology at Extreme Conditions, Laboratory of Crystallography, University of Bayreuth, 95447 Bayreuth, GermanyBenzo[a]pyrene (BaP), C20H12, is a representative of polycyclic aromatic hydrocarbons (PAHs), which are ubiquitous in nature and the universe, where they are subjected to extreme conditions. This paper reports the results of investigations of the high-pressure behavior of BaP up to 28 GPa using in situ synchrotron single-crystal X-ray diffraction. We identified two previously unknown polymorphs, BaP-II (P21/c) at 4.8 GPa and BaP-III (P1) at 7.1 GPa. The structural transformation from BaP-I (P21/c) to BaP-II (P21/c) manifests as an abrupt change in the intermolecular angle and the unit-cell parameters a and b, whereas the transformation from BaP-II (P21/c) to BaP-III (P1) is characterized by a decrease in symmetry. According to density functional theory calculations, BaP-III is the most stable phase above 3.5 GPa. These studies advance our understanding of the structural dynamics and stability of PAHs under high pressure.https://journals.iucr.org/paper?S2052252524010455high-pressure crystallographymolecular crystalspolycyclic aromatic hydrocarbonsphase transitionsbenzo[a]pyrene |
| spellingShingle | Wenju Zhou Andrey Aslandukov Anastasiia Minchenkova Michael Hanfland Leonid Dubrovinsky Natalia Dubrovinskaia Structural transformations and stability of benzo[a]pyrene under high pressure IUCrJ high-pressure crystallography molecular crystals polycyclic aromatic hydrocarbons phase transitions benzo[a]pyrene |
| title | Structural transformations and stability of benzo[a]pyrene under high pressure |
| title_full | Structural transformations and stability of benzo[a]pyrene under high pressure |
| title_fullStr | Structural transformations and stability of benzo[a]pyrene under high pressure |
| title_full_unstemmed | Structural transformations and stability of benzo[a]pyrene under high pressure |
| title_short | Structural transformations and stability of benzo[a]pyrene under high pressure |
| title_sort | structural transformations and stability of benzo a pyrene under high pressure |
| topic | high-pressure crystallography molecular crystals polycyclic aromatic hydrocarbons phase transitions benzo[a]pyrene |
| url | https://journals.iucr.org/paper?S2052252524010455 |
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