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Dynamical nonplanarity of benzene. Evidences from the Car-Parrinello molecular dynamics study.
Autorzy
Rok wydania
2011
Czasopismo
Journal of Physical Chemistry Letters
Numer woluminu
2
Strony
2881-2884
DOI
10.1021/jz201327t
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Car–Parrinello molecular dynamics simulation of an isolated benzene molecule unextectedly revealed very low population of a planar geometry of the ring (less than 10%) despite the ideal aromatic character of a cyclic conjugated system. Analysis of nonplanar conformations of benzene in terms of puckering parameters demonstrates that benzene in the gas phase exists mainly as a mixture of two mirror-symmetrical families of flattened boat and twist boat conformations with a total population of more than 70%. The average conformation of the ring is nonplanar with values of endocyclic torsion angles of 6.7°.
Słowa kluczowe
benzene, confomational flexibility, Car−Parrinello molecular dynamics, nonplanarity
Adres publiczny
https://doi.org/10.1021/jz201327t
Strona internetowa wydawcy
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