Elucidation of Strong Cooperative Effects Caused by Dispersion Interactions in a Recognition-Mediated Diels-Alder Reaction

Cooperative effects caused by dispersion interactions between dienes and dienophiles in a so-called self-replicating system have been evaluated by density functional theory. A variety of functionals is tested for the elucidation of reactant complex stabilities. Dispersion interactions between dienes and dienophiles result in additional stabilizations of up to 10 kcal mol(-1). These effects should be taken into account in future experimental studies and can be exploited to design more efficient systems.