Impact of Deuteration and Temperature on Furan Ring Dynamics
Despite significant progress in conformational analysis of cyclic molecules, the number of computational studies is still limited while most of that available in the literature data have been obtained long time ago with outdated methods. In present research, we have studied temperature driven confor...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-05-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/26/10/2889 |
| _version_ | 1827692605811458048 |
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| author | Przemyslaw Dopieralski Iryna V. Omelchenko Zdzislaw Latajka |
| author_facet | Przemyslaw Dopieralski Iryna V. Omelchenko Zdzislaw Latajka |
| author_sort | Przemyslaw Dopieralski |
| collection | DOAJ |
| description | Despite significant progress in conformational analysis of cyclic molecules, the number of computational studies is still limited while most of that available in the literature data have been obtained long time ago with outdated methods. In present research, we have studied temperature driven conformational changes of the furan ring at three different temperatures. Additionally, the effect of deuteration on the ring dynamics is discussed; in addition, the aromaticity indices following the Bird and HOMA schemes are computed along all trajectories. Our ab initio molecular dynamic simulations revealed that deuteration has changed the furan ring dynamics and the obvious consequences; in addition, the shape and size of molecule are expected to be different. |
| first_indexed | 2024-03-10T11:27:23Z |
| format | Article |
| id | doaj.art-01989576a3734da980193c628877b72a |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T11:27:23Z |
| publishDate | 2021-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-01989576a3734da980193c628877b72a2023-11-21T19:32:00ZengMDPI AGMolecules1420-30492021-05-012610288910.3390/molecules26102889Impact of Deuteration and Temperature on Furan Ring DynamicsPrzemyslaw Dopieralski0Iryna V. Omelchenko1Zdzislaw Latajka2Faculty of Chemistry, University of Wroclaw, Joliot–Curie 14, 50-383 Wroclaw, PolandSTC, Institute for Single Crystals, National Academy of Sciences of Ukraine, 60 Nauky Ave., 61001 Kharkiv, UkraineFaculty of Chemistry, University of Wroclaw, Joliot–Curie 14, 50-383 Wroclaw, PolandDespite significant progress in conformational analysis of cyclic molecules, the number of computational studies is still limited while most of that available in the literature data have been obtained long time ago with outdated methods. In present research, we have studied temperature driven conformational changes of the furan ring at three different temperatures. Additionally, the effect of deuteration on the ring dynamics is discussed; in addition, the aromaticity indices following the Bird and HOMA schemes are computed along all trajectories. Our ab initio molecular dynamic simulations revealed that deuteration has changed the furan ring dynamics and the obvious consequences; in addition, the shape and size of molecule are expected to be different.https://www.mdpi.com/1420-3049/26/10/2889isotope effectcomputational chemistryaromaticityfuranpuckering |
| spellingShingle | Przemyslaw Dopieralski Iryna V. Omelchenko Zdzislaw Latajka Impact of Deuteration and Temperature on Furan Ring Dynamics Molecules isotope effect computational chemistry aromaticity furan puckering |
| title | Impact of Deuteration and Temperature on Furan Ring Dynamics |
| title_full | Impact of Deuteration and Temperature on Furan Ring Dynamics |
| title_fullStr | Impact of Deuteration and Temperature on Furan Ring Dynamics |
| title_full_unstemmed | Impact of Deuteration and Temperature on Furan Ring Dynamics |
| title_short | Impact of Deuteration and Temperature on Furan Ring Dynamics |
| title_sort | impact of deuteration and temperature on furan ring dynamics |
| topic | isotope effect computational chemistry aromaticity furan puckering |
| url | https://www.mdpi.com/1420-3049/26/10/2889 |
| work_keys_str_mv | AT przemyslawdopieralski impactofdeuterationandtemperatureonfuranringdynamics AT irynavomelchenko impactofdeuterationandtemperatureonfuranringdynamics AT zdzislawlatajka impactofdeuterationandtemperatureonfuranringdynamics |