Molecular Mechanics (MM3*) Force Field Parameters for Calculations on Palladium Olefin Complexes with Phosphorus Ligands

Molecular mechanics parameters have been developed for palladium−olefin complexes with phosphorus ligands, based on a combination of crystal structure and quantum chemical data. The bonding to palladium was described by a valence bond approach, with interactions between the olefin and other ligands modeled by a combination of van der Waals forces and torsional interactions. The accuracy of the derived force field is discussed and tested for a recent application in palladium-assisted allylic alkylation.