Theoretical Study on the Potential Energy Surface of Decarbonylation of the Acetaldehyde by Ni2+

Density functional theory (B3LYP) calculations has been carried out to explore the potential energy surface (PES) associated with the decarbonylation of acetaldehyde by Ni+2. The mechanism leading to the loss of CH4 and CO is analyzed in terms of the topology of PES. The structures and energies of the different stationary points of this PES have been obtained. Our calculations show the reaction of decarbonylation with Ni2+ takes place through four steps, that is, encounter complexation, C-C activation, aldehyde H-shift and nonreactive dissociation, in which the H-shift migration process is rate-determining.