title: Distortion/Interaction analysis reveals the origins of selectivities in iridium-catalyzed C-H borylation of substituted arenes and 5-membered heterocycles.
abstract: The iridium-catalyzed borylation of mono- and disubstituted arenes and heteroarenes has been studied with density functional theory. The distortion/interaction model was employed to understand the origins of selectivities in these reactions. Computations revealed that the transition states for C-H oxidative addition are very late, resembling the aryl iridium hydride intermediate with a fully formed Ir-C bond. Consequently, the regioselectivity is mainly controlled by differences in the interaction energies between the iridium catalyst and arene carbon.
authors.affiliation: Department of Chemistry and Biochemistry, University of California , Los Angeles, California 90095, United States.
authors.forename: Aaron G
authors.initials: AG
authors.lastname: Green
authors.forename: Peng
authors.initials: P
authors.lastname: Liu
authors.forename: Craig A
authors.initials: CA
authors.lastname: Merlic
authors.forename: K N
authors.initials: KN
authors.lastname: Houk