title: Carboxylic solvents and O-donor ligand effects on CH activation by Pt(II).
abstract: We report on the design of more efficient C-H activation catalysts based on DFT calculations. The first examples of well-defined, N,O-donor ligated platinum complexes that are competent for fast C-H activation are detailed. These complexes exhibit thermal and protic stability and are efficient catalysts for H/D exchange reactions with benzene. The C-H activation is shown to benefit from design elements that (A) reduce the barrier for substrate coordination and (B) retain a low barrier for CH cleavage via a novel six-membered transition state involving the carboxylate group of the solvent.
authors.affiliation: Department of Chemistry, Loker Hydrocarbon Research Institute, University of Southern California, Los Angeles, California 90089, USA.
authors.forename: Vadim R
authors.initials: VR
authors.lastname: Ziatdinov
authors.forename: Jonas
authors.initials: J
authors.lastname: Oxgaard
authors.forename: Oleg A
authors.initials: OA
authors.lastname: Mironov
authors.forename: Kenneth J H
authors.initials: KJ
authors.lastname: Young
authors.forename: William A
authors.initials: WA
authors.lastname: Goddard
authors.forename: Roy A
authors.initials: RA
authors.lastname: Periana