Density functional theory calculations were carried out to explore the potential energy surface (PES) associated with the gas-phase reaction of NiL2(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/Lanl2dz 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 NiL2(L=SO3CH3) led to the decarbonylation of acetaldehyde.
参考文献
| [1] | Carpenter CJ.;Bowers MT.;Vankoppen PAM. .DETAILS OF POTENTIAL ENERGY SURFACES INVOLVING C-C BOND ACTIVATION - REACTIONS OF FE+, CO+, AND NI+ WITH ACETONE[J].Journal of the American Chemical Society,1995(44):10976-10985. |
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