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Entropy versus aromaticity in the conformational dynamics of aromatic rings.
Autorzy
Rok wydania
2013
Czasopismo
Numer woluminu
19
Strony
4073-4077
DOI
10.1007/s00894-012-1670-2
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
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.
Słowa kluczowe
benzene, Aromaticity, Conformational flexibility, Car-Parrinello molecular dynamics, Entropy
Adres publiczny
http://dx.doi.org/10.1007/s00894-012-1670-2
Strona internetowa wydawcy
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