Dynamical Nonplanarity of Benzene. Evidences from the Car-Parrinello Molecular Dynamics Study

被引：13

作者：

Shishkin, Oleg V. ^{[1
,2
]}

Dopieralski, Przemyslaw ^{[3
]}

Omelchenko, Irina V. ^{[1
]}

Gorb, Leonid ^{[4
,5
]}

Latajka, Zdzislaw ^{[3
]}

Leszczynski, Jerzy ^{[4
]}

机构：

[1] Natl Acad Sci Ukraine, Div Funct Mat Chem, SSI Inst Single Crystals, UA-61001 Kharkov, Ukraine

[2] Kharkov Natl Univ, Dept Inorgan Chem, UA-61077 Kharkov, Ukraine

[3] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland

[4] Jackson State Univ, Interdisciplinary Ctr Nanotox, Dept Chem, Jackson, MS 39217 USA

[5] Natl Acad Sci Ukraine, Dept Mol Biophys, Inst Mol Biol & Genet, UA-03143 Kiev, Ukraine

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2011年 / 2卷 / 22期

基金：

美国国家科学基金会;

关键词：

GAUSSIAN-BASIS SETS; NUCLEIC-ACID BASES; CONFORMATIONAL FLEXIBILITY; QUANTITATIVE DESCRIPTION; STRUCTURAL NONRIGIDITY; CANONICAL ENSEMBLE; AROMATICITY; RINGS; APPROXIMATION; SYSTEMS;

D O I：

10.1021/jz201327t

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 degrees.

引用

页码：2881 / 2884

页数：4

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