title: Palladium monophosphine Pd(PPh3): is it really accessible in solution?
abstract: Catalyst speciation is a ubiquitous theme in homogeneous catalysis. Employing realistic models based on an explicit solvent representation and ab initio molecular dynamics simulations we addressed the issue of solvent coordination in the Pd-PPh3 system. We show the accessibility of species such as (Sol)Pd(PPh3), (Sol)Pd(PPh3)2, (Sol)2Pd(PPh3) (where Sol is a solvent molecule). Importantly, we demonstrate that the bare monophosphine Pd(PPh3) species, often depicted in catalytic cycles, is actually not accessible in solution.
authors.affiliation: Departament de Química, Universitat Autònoma de Barcelona, 08193 Cerdanyola del Vallés, Spain. vido@klingon.uab.es gregori@klingon.uab.es agusti@klingon.uab.es.
authors.forename: Pietro
authors.initials: P
authors.lastname: Vidossich
authors.forename: Gregori
authors.initials: G
authors.lastname: Ujaque
authors.forename: Agustí
authors.initials: A
authors.lastname: Lledós