Predicting regioselectivity in a Pd6L4 cage-catalyzed Diels-Alder reaction.

In Pd6L4 cage catalysis, regioselectivity in the Diels-Alder reaction of 9-anthracenemethanol with non-homologous maleimides was computationally predicted and experimentally validated, giving selective 9,10-cycloadducts under 5 mol% cage loading. This work advances supramolecular confinement from mechanistic interpretation toward predictive control of reaction selectivity.