CONVERSION OF CYCLOPROPANE RADICAL-CATION TO PROPENE RADICAL-CATION

被引：16
|
作者：
SKANCKE, A
机构：
[1] Department of Chemistry (IMR), University of Tromsø
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 38期
关键词：
D O I：
10.1021/j100038a020
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：
Ab initio techniques at the ump2/6-31G*//ump2/6-31G* level has been used to study the conversion of cyclopropane radical cation to propene radical cation. This process has been found to be have an asynchronous one-step mechanism with an activation energy of about 30 kcal/mol. The ground state of the reactant has a C-2v symmetry With a (2)A(1) electronic state. The global minimum is the C-s propene radical cation. No stable intermediates of the trimethylene radical cation type have been encountered.
引用
收藏
页码：13886 / 13889
页数：4
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