✦ LIBER ✦

The Claisen rearrangement of allyl vinyl ether in the gas phase and aqueous solution. Structures and energies predicted by high-level ab initio calculations

✍ Scribed by Mark M. Davidson; Ian H. Hillier; Mark A. Vincent

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 348 KB
Volume: 246
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01152-3

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✦ Synopsis

Structures of the reactant and transition state of the Claisen rearrangement of allyl vinyl ether are obtained at a higher level of electron correlation than previously reported, and yield a closer prediction of the activation barrier. The transition state is predicted to be more dissociative in aqueous solution than in the gas phase.