THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER IN THE GAS-PHASE AND AQUEOUS-SOLUTION - STRUCTURES AND ENERGIES PREDICTED BY HIGH-LEVEL AB-INITIO CALCULATIONS

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