Theoretical Investigation of the Decarbonylation of Acetaldehyde by Ni~(+2) Using Density Functional Theory

摘要

The decarbonylation of acetaldehyde assisted by Ni~(+2), which was selected as a representative system of transition metal ions assisted decarbonylation of acetaldehyde, has been investigated using density functional theory (B3LYP) in conjunction with the 6-31+G** basis sets in C, H, O atoms and Lanl2dz basis sets in Ni atom 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 [Ni, O, C_2, H_4]~(+2). 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, it is that C-C activation by Ni~(+2) that lead to the decarbonylation of acetaldehyde.