A density functional theory study of π-facial stereoselectivity in intramolecular Diels–Alder reactionsElectronic supplementary information (ESI) available: final optimised coordinates for stationary points in all transition structures. See http://www.rsc.org/suppdata/cc/b0/b006486f/

Abstract

B3LYP/6-31G(d) theory has been used to construct a transition structure model which correctly accounts for the observed π-diastereofacial selectivity in intramolecular Diels-Alder reactions induced by allylic substituents attached to the diene.