Recent Advances in Theoretical Studies on Cu-Mediated Bond Formation Mechanisms Involving Radicals

Copper-catalyzed radical transformations establish a powerful toolkit to construct versatile complex organic compounds. The copper-mediated bond formation step of radicals plays a critical role in controlling chemo- and stereoselectivity of copper-catalyzed radical transformation reactions. This bond formation step involves three possible pathways: ion-type bond formation, radical substitution, and reductive elimination. This review highlights the recent advances in theoretical studies on mechanisms and controlling models on the selectivity of Cu-mediated radical-involved bond formation, providing a general mechanistic comprehension of this key elementary step in copper catalysis.