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Published on: June 8, 2016
Elucidation of Strong Cooperative Effects Caused by Dispersion Interactions in a Recognition-Mediated Diels-Alder
1Department of Chemistry and Biochemistry, University of California, Los Angeles, 607 Charles E. Young Drive, Los Angeles, California 90095-1569, United States.
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.
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