Abstract
The decarbonylation of acetaldehyde assisted by Co +, which was selected as a representative system of transition metal ions-assisted decarbonylations of acetaldehyde, has been investigated using density functional theory (B3LYP) in conjunction with the 6-31+G** and 6-311+G(2df,2pd) basis sets. The geometries and energies of the reactants, intermediates, products and transition states relevant to the reaction were located on the triplet ground potential energy surfaces of [Co, O, C 2, H 4] +. Our calculations indicate the decarbonylation of acetaldehyde takes place through four steps, that is, encounter complexation, C–C activation, aldehyde H-shift and nonreactive dissociation, while C–H activation by Co + cannot lead to the decarbonylation of acetaldehyde.
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