New insights into the endo–exo stereoselectivity of the intramolecular Diels-Alder reaction of 1,3,8-nonatrienesElectronic supplementary information (ESI) available: final optimised coordinates for stationary points in all transition structures. See http://www.rsc.org/suppdata/cc/b0/b006483l/
Abstract
B3LYP/6-31G(d) theory predicts the experimental endo–exo selectivity of intramolecular Diels-Alder reactions of C9-substituted 1,3,8-nonatrienes: the reactions are concerted but the transition structures are remarkably asynchronous.