Abstract
A force field for (η3-allyl)palladium complexes with phosphorus and/or nitrogen ligands has been developed, based upon both X-ray and quantum chemical reference data. The quality of the force field in structure prediction is checked by comparison to X-ray structures, including several not used in the parametrization. The force field is also compared to alternative computational methods for structure prediction, including earlier force fields and two quantum chemical methods (PM3(tm) and B3LYP/LANL2DZ).
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