THE THEORETICAL REACTION-PATH FOR THE CATION RADICAL VINYLCYCLOBUTANE REARRANGEMENT - A CONCERTED SR PATH

被引:9
作者
BAULD, NL
机构
[1] Department of Chemistry, The University of Texas at Austin, Austin, Texas
关键词
D O I
10.1002/jcc.540110710
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Ab initio reaction path calculations for the cation radical vinylcyclobutane rearrangement at the MP2/ 6‐31G*//3‐21G level reveal a concerted, sr reaction path with an activation energy of 9.4 kcal/mol. The vinylcyclobutane cation radical itself, at both the MP2 and MP3 levels of theory has predominant olefin cation radical character but with modest stretching of one of the adjacent ring carbon—carbon bonds. Copyright © 1990 John Wiley & Sons, Inc.
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页码:896 / 898
页数:3
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