Theoretical design of tetra(arenediyl)bis(allyl) derivatives as model compounds for Cope rearrangement transition states

Abstract

Several systems formed by two allyl fragments linked by four arenediyl tethers have been studied through DFT calculations. A delocalised bis(allyl) system, similar to Cope rearrangement transition states, is preferred for derivatives bearing 5-membered ring tethers, as a result of the large strain in the related localised geometry.