Quantum-chemical simulation of the allyl isomerization of allylbenzene in the presence of gold atom

被引：0
|
作者：
D. A. Pichugina
S. A. Nikolaev
D. F. Mukhamedzyanova
A. F. Shestakov
N. E. Kuz’menko
机构：
[1] Moscow State University,Department of Chemistry
[2] Russian Academy of Sciences,Institute of Problems of Chemical Physics
来源：
Russian Journal of Physical Chemistry A | 2011年 / 85卷
关键词：
Allylbenzene; density functional method; double bond isomerization; gold;
D O I：
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学科分类号：
摘要：
The isomerization of allylbenzene into trans- and cis-β-methylstyrene was simulated by the PBE density functional method for the allylbenzene-Auz (z = 0, +1) system. It was discovered that the activation energy falls and the rate constant of allylic isomerization of allylbenzene rises upon the transition from Au0 to Au+. The experimentally observed preferential formation of trans-isomer is verified by our calculations.
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页码：646 / 653
页数：7
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