Calculation of transition state structures and kinetic isotope effects in the Claisen rearrangement of allyl vinyl ether and chorismic acid

The Claisen rearrangement of allyl vinyl

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

✍ Mark M. Davidson; Ian H. Hillier; Mark A. Vincent 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 348 KB

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 aqu