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Density functional theory calculations were carried out to explore the potential energy surface(PES) associated with the gas-phase reaction of Ni L2(L=SO3CH3) with acetone. The geometries and energies of the reactants, intermediates, products and transition states of the triplet ground potential energy surfaces of [Ni, O, C2, H4] were obtained at the B3LYP/6-311++G(d,p) levels in C,H,O atoms and B3LYP/ Lanl2 dz in Ni atom. It was found through our calculations that the decabonylation of acetaldehyde contains four steps including encounter complexation, C-C activation, aldehyde H-shift and nonreactive dissociation. The results revealed that C-C activation induced by Ni L2(L=SO3CH3) led to the decarbonylation of acetaldehyde.
Density functional theory calculations were carried out to explore the potential energy surface (PES) associated with the gas-phase reaction of Ni L2 (L = SO3CH3) with acetone. The geometries and energies of the reactants, intermediates, products and transition states of the triplet ground potential energy surfaces of [Ni, O, C2, H4] were obtained at B3LYP / 6-311 ++ G (d, p) levels in C, H, O atoms and B3LYP / Lan12 dz in Ni atom. was found through our calculations that the decabonylation of acetaldehyde contains four steps including encounter complexation, CC activation, aldehyde H-shift and nonreactive dissociation. The results revealed that CC activation induced by Ni L2 (L = SO3CH3) led to the decarbonylation of acetaldehyde.