Carboxylic solvents and O-donor ligand effects on CH activation by Pt(II).
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.
Ziatdinov
Vadim R
VR
Department of Chemistry, Loker Hydrocarbon Research Institute, University of Southern California, Los Angeles, California 90089, USA.
Oxgaard
Jonas
J
Mironov
Oleg A
OA
Young
Kenneth J H
KJ
Goddard
William A
WA
Periana
Roy A
RA