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The theoretical reaction path for the cation radical vinylcyclobutane rearrangement: A concerted SR path

✍ Scribed by Nathan L. Bauld

Publisher: John Wiley and Sons
Year: 1990
Tongue: English
Weight: 260 KB
Volume: 11
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540110710

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✦ Synopsis

Ab initio reaction path calculations for the cation radical vinylcyclobutane rearrangement at the MP2l 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.

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