title: Ligand-controlled regioselectivity in palladium-catalyzed cross coupling reactions.
abstract: The reversal of regioselectivity in a Pd-catalyzed cross-coupling reaction of an aryl chloro triflate with different ligands, established by Fu and co-workers, has been studied computationally. C-O insertion was found to be controlled by Pd-HOMO ArO-LUMO interaction, where C-Cl insertion is facilitated by the lower C-Cl TS distortion energy. The greater reactivities of monoligated Pd species are due primarily to the lack of distortion of the Pd species.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, USA.
authors.forename: Franziska
authors.initials: F
authors.lastname: Schoenebeck
authors.forename: K N
authors.initials: KN
authors.lastname: Houk