The mechanism of the oxidative addition of aryl halides to Pd-catalysts: a DFT investigation.
Based on DFT calculations, a new mechanism for the oxidative addition of aryl halides to Pd-catalysts is presented. The key intermediate is an anionic Pd-species in which the aryl halide coordinates to the palladium via the halide atom.
Max-Planck-Institut fur Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470, Mulheim an der Ruhr, Germany. goossen@mpi-muelheim.mpg.de
Lukas J
LJ
Goossen
Debasis
D
Koley
Holger
H
Hermann
Walter
W
Thiel