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
Publication statusPublished - 1991

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Electron correlations
Potential energy surfaces
Wave functions
Hot Temperature
Electrons

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Dupuis, M., Murray, C., & Davidson, E. R. (1991). The cope rearrangement revisited. Journal of the American Chemical Society, 113(26), 9756-9759.

The cope rearrangement revisited. / Dupuis, Michel; Murray, Christopher; Davidson, Ernest R.

In: Journal of the American Chemical Society, Vol. 113, No. 26, 1991, p. 9756-9759.

Research output: Contribution to journalArticle

Dupuis, M, Murray, C & Davidson, ER 1991, 'The cope rearrangement revisited', Journal of the American Chemical Society, vol. 113, no. 26, pp. 9756-9759.
Dupuis, Michel ; Murray, Christopher ; Davidson, Ernest R. / The cope rearrangement revisited. In: Journal of the American Chemical Society. 1991 ; Vol. 113, No. 26. pp. 9756-9759.
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