|
|||||
|
|
Entropy versus aromaticity in the conformational dynamics of aromatic rings |
|
| Authors: | Oleg V Shishkin Przemyslaw Dopieralski Irina V Omelchenko Leonid Gorb Zdzislaw Latajka Jerzy Leszczynski |
| Institution: | 1. Department of X-Ray Diffraction Studies and Quantum Chemistry, SSI “Institute for Single Crystals”, National Academy of Science of Ukraine, 60 Lenina Ave., Kharkiv, 61001, Ukraine 2. Department of Inorganic Chemistry, V. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, 61077, Ukraine 3. Faculty of Chemistry, University of Wroclaw, F. Joliot-Curie 14 / 3A, 50-383, Wroclaw, Poland 4. Department of Chemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, PO Box 17910, 1325 Lynch Street, Jackson, MS, 39217, USA 5. Department of Molecular Biophysics, Institute of Molecular Biology and Genetics, Key State Laboratory in Molecular and Cell Biology, National Academy of Sciences of Ukraine, 150 Vul. Zabolotnogo, Kyiv, 03143, Ukraine |
| Abstract: | Comparison of the results of Car-Parrinello molecular dynamics simulations of isolated benzene, pyrimidine and 1,2,4-triazine molecules reveals that the unusually low population of planar geometry of the benzene ring is caused by entropy effects despite its high aromaticity. The decrease in symmetry of the molecule results in smaller changes in entropy and Gibbs free energy due to out-of-plane deformations of the ring, leading to an increase in the population of planar geometry of the ring. This leads to differences in the topology of potential energy and Gibbs free energy surfaces. Entropy vs aromaticity in conformational dynamics of aromatic rings |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ | |