AN ABINITIO THEORETICAL REACTION-PATH STUDY OF THE CATION RADICAL DIELS-ALDER REACTION

被引：34
作者：
BAULD, NL
机构：
[1] Department of Chemistry, University of Texas, Austin
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1992年 / 114卷 / 14期
关键词：
D O I：
10.1021/ja00040a048
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The theoretical reaction path for the Diels-Alder reaction of the s-cis-1,3-butadiene cation radical with ethene, yielding the cyclohexene cation radical, has been studied at the MP3/6-31G*//3-21G level. The results suggest a concerted, non-synchronous, activationless cycloaddition in the gas phase.
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页码：5800 / 5804
页数：5
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