The Cope Rearrangement Revisited

Michel Dupuis, Christopher Murray, Ernest R. Davidson

Research output: Contribution to journalArticle

81 Citations (Scopus)

Abstract

Using a CASSCF wave function and a 6–31G* basis set we have located several stationary points on the potential energy surface for the Cope rearrangement. At this level of theory we find both a synchronous path through a symmetrical aromatic transition state and a non-concerted path through a disymmetrical transition state followed by a symmetrical biradicaloid intermediate. After zero-point and thermal corrections both paths appear possible. A more elaborate description of electron correlation does not yield a clear preference for either path.

Original languageEnglish
Pages (from-to)9756-9759
Number of pages4
JournalJournal of the American Chemical Society
Volume113
Issue number26
DOIs
Publication statusPublished - Dec 1 1991

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ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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