Entropy versus aromaticity in the conformational dynamics of aromatic rings View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2013-10

AUTHORS

Oleg V. Shishkin, Przemyslaw Dopieralski, Irina V. Omelchenko, Leonid Gorb, Zdzislaw Latajka, Jerzy Leszczynski

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. More... »

PAGES

4073-4077

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00894-012-1670-2

DOI

http://dx.doi.org/10.1007/s00894-012-1670-2

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1036470221

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/23179769


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