title: Elucidation of Strong Cooperative Effects Caused by Dispersion Interactions in a Recognition-Mediated Diels-Alder Reaction.
abstract: 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.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Los Angeles, 607 Charles E. Young Drive, Los Angeles, California 90095-1569, United States.
authors.forename: Arne
authors.initials: A
authors.lastname: Dieckmann
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Los Angeles, 607 Charles E. Young Drive, Los Angeles, California 90095-1569, United States.
authors.forename: K N
authors.initials: KN
authors.lastname: Houk