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.