Impact of Deuteration and Temperature on Furan Ring Dynamics |
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Authors: | Przemyslaw Dopieralski Iryna V Omelchenko Zdzislaw Latajka |
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Institution: | 1.Faculty of Chemistry, University of Wroclaw, Joliot–Curie 14, 50-383 Wroclaw, Poland;2.STC, Institute for Single Crystals, National Academy of Sciences of Ukraine, 60 Nauky Ave., 61001 Kharkiv, Ukraine;3.Faculty of Chemistry, V.N. Karazin Kharkiv National University, 4 Svobody Sq., 61077 Kharkiv, Ukraine |
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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studies is still limited while most of that available in the literature data have been obtained long time ago with outdated methods.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. |
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Keywords: | isotope effect computational chemistry aromaticity furan puckering |
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