Quantum mechanical investigation on the hydroxycarbonylation of styrene using a palladium complex catalyst

Abstract

Here we have investigated the kinetics and mechanism of [Pd(pyca)(PPh3)(OTS)/PPh3/TSOH/LiCl] system-catalysed hydroxycarbonylation of styrene using density functional theory (DFT). A new mechanism is proposed in which there is an unoccupied coordination position on the Pd. In the final step, this provides the necessary conditions for an attack of the coordinated H2O on the acyl moiety, resulting in production of the final product. The proposed mechanism consists of three main steps. The final step, the formation of the products, is rate-determining. The DFT results are in good agreement with experiment.