with the experimental evidence. The mechanism study of the Wacker process has been performed using a density functional method in the gas and solution (Onsager and PCM models) phases. The internal nucleophilic addition of the OH group on the coordinated alkene has been...

The Wacker process involves a number of organometallic reactions, particularly the b-hydrogen elimination, 1,2-insertion and the OAH bond cleavage reactions. This work seeks to fully explore the mechanism of these H-transfer steps, employing density...

The Wacker process consists of several important organometallic reactions. The termination step of this process, i.e., the O-H bond cleavage reaction, was investigated by employing density functional theory (DFT) with modeling the solvent (water...