Molecular mechanics (MM2) parameters for the (eta3-allyl)palladium moiety

The estimation of allyl palladium complexes with the MM2 force field is facilitated by indicators of molecular mechanics that have been designed. The MM2 force field was selected because it is the most elaborately examined, it allows several scientists to access different implementations and it permits them to add additional indicators without difficulty. The bond between palladium and the ligands was stimulated by using virtual (dummy) atoms. The group of indicators was used to measure syn-anti equilibrium data for substituted crotyl palladium complexes, with 2,9-disubstituted phenanthrolines as ligands. The force field is sufficiently precise to assist in the formation of new auxiliary ligands to be employed in specific transformations.