Theoretical study of the potential energy surface for CH3 and CH4 losses from ethyltoluenes

被引：0
|
作者：
Guzel G. Garifzianova
Grigorii M. Khrapkovskii
机构：
[1] Kazan State Technological University,
来源：
Theoretical Chemistry Accounts | 2009年 / 124卷
关键词：
B3LYP; Ethyltoluene; Decomposition; Tolylcarbene;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The decomposition of o-, m-, and p-ethyltoluene has been studied by density functional theory. It was found that monomolecular homolytic methyl loss from ethyl moiety seems to be the most favorable mechanism than other proceeding through ethyl, ring-methyl and hydrogen loss. Two possible channels of methane elimination from o-ethyltoluene were studied at B3LYP/6-311++G(df,p) level of theory.
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页码：439 / 444
页数：5
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