Benzylic C–H Functionalization

Project Graphic Express Summary In this collaborative project, copper-catalyzed radical relay chemistry is used to functionalize diverse molecules with benzylic C–H bonds under mild conditions, resulting in the formation of C–X bonds (X = CN, N3, OMe). The mechanism and enantioselectivity of this reaction are of significant interest to organic synthesis and in particular to medicinal and agricultural chemistry. Using density functional theory, we analyzed multiple potential energy surfaces to understand C–X bond formation.