title: Computational characterization of a complete palladium-catalyzed cross-coupling process: the associative transmetalation in the Stille reaction.
abstract: [reaction: see text] The species presumably involved in the associative ligand substitution mechanism for the Stille cross coupling of vinyl bromide and trimethylvinyl stannane with Pd(PMe(3))(2)/PMe(3) as catalysts in DMF (as ligand and solvent) have been structurally and energetically characterized. The cyclic four-coordinate transition state for the rate-determining transmetalation step explains the retention of configuration in the Stille coupling of chiral nonracemic alkyl stannanes.
authors.affiliation: Departamento de Química Orgánica, Universidade de Vigo, Lagoas-Marcosende, Spain.
authors.forename: Rosana
authors.initials: R
authors.lastname: Alvarez
authors.forename: Olalla Nieto
authors.initials: ON
authors.lastname: Faza
authors.forename: Carlos Silva
authors.initials: CS
authors.lastname: López
authors.forename: Angel R
authors.initials: AR
authors.lastname: de Lera