Theoretical study on a reaction pathway for the catalytic hydrogenation of olefins by palladium complexes

Non-empirical pseudopotential calculations have been performed for the [C2H4-Pd Cl3H]2- complex, related to the olefin catalytic hydrogenation process. A collapse mechanism wherein the system attains the form of a planar [PdCl3C2H5]2- complex is proposed. The analysis of the total and molecular orbital energies, of the bond orders and of the structure of the molecular orbitals of the system both for a minimal basis set and for a double-ζ quality basis set is reported. A comparison with previously reported semi-empirical calculations on the same system is presented. Work financed in part by the CNRS-CONACYT Agreement and by Proyecto Nacional de Ciencias Básicas PCCBNAL 790 438. Work financed in part by the CNRS-CONACYT Agreement and by Proyecto Nacional de Ciencias Básicas PCCBNAL 790 438. Notes Work financed in part by the CNRS-CONACYT Agreement and by Proyecto Nacional de Ciencias Básicas PCCBNAL 790 438. Additional informationNotes on contributorsO. Novaro Consultant of Instituto Mexicano del Petró1eo.