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Impact of Deuteration and Temperature on Furan Ring Dynamics.

ABSTRACT: 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studies is still limited while most of that available in the literature data have been obtained long time ago with outdated methods.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.

SUBMITTER: Dopieralski P

PROVIDER: S-EPMC8152745 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature

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Impact of Deuteration and Temperature on Furan Ring Dynamics.

Dopieralski Przemyslaw P Omelchenko Iryna V IV Latajka Zdzislaw Z

Molecules (Basel, Switzerland) 20210513 10

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studies is still limited while most of that available in the literature data have been obtained long time ago with outdated methods.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 a ...[more]

PMID: 34068118

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