Reaction of Acetaldehyde with Palladium: A Density Functional Theoretical Study

Abstract

The reaction mechanism of the palladium atom with acetaldehyde has been investigated with a DFT approach. All the stationary points are determined at the UB3LYP/ECP/6-311++G** level of the theory. Both ground and excited state potential energy surfaces are investigated in detail. The present results show that the reaction of acetaldehyde with palladium start with the formation of a h²-CH₃CHO-metal complex, followed by C-C, aldehyde C-H, methyl C-H and C-O activation. These reactions can lead to four different products (PdCO + CH₄, PdCOCH₃ + H, PdCHOCH₂ + H, PdCOCH₂ + H₂). The present results may be helpful in understanding of the mechanism of the reaction of acetaldehyde with palladium and further experimental investigation of the reaction.