On the Mechanism of Rhodium-Catalyzed [6+2] Cycloaddition of 2-Vinylcylobutanones and Alknenes

Abstract

The intramolecular [6+2] cycloaddition mechanism of 2­vinylcyclobutanones and alkenes catalyzed by the [Rh(CO)2Cl]2 dimer has been studied using density functional theory, comparing this multistep process with the one­step reaction in absence of catalyst. This possible mechanism agrees with what was previously experimentally suggested. Calculations have also allowed to explain the selectivity of the reaction