Palladium(II) complex metallic catalysts are an integral part of various catalytic reactions and organic synthesis including the industrial conversion of ethylene to acetaldehyde, and oxidative alkylation of olefins1. In 1959 Wacker-Chemi developed one of the first industrial catalytic methods using aqueous palladium(II) chloride in acidic solution2 becoming one of the first applications of homogeneous catalysis. While the Wacker oxidation has been extensively studied experimentally3,4, the entire ten step process has not been well explained via theoretical calculations, and the specific behavior of the palladium(II) complex is not known. In this study, we use density functional theory (DFT) to provide an introspective look into the entire reaction mechanism. By systematically analyzing the binding and activation energies of the palladium species during this process, valuable insight into future prospective palladium(II) rational-design catalysts for Wacker-type reactions can be achieved.

Sixty years of Wacker oxidation: Detailed look into the reaction mechanism with density functional theory

2019 Fall National Meeting

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