中文摘要：

密度功能的理论计算被执行探索与无的煤气阶段的反应联系的势能表面(足)< 潜水艇 class= “ a-plus-plus ” > 2 (L=SO ₃ CH < 潜水艇 class= “ a-plus-plus ” > 有丙酮的 3 ) 。反应物，中介，产品和三位字节的转变状态的几何学和精力扎根了势能表面[ Ni ， O ， C <潜水艇class=“ a-plus-plus ”> 2 , H <潜水艇class=“ a-plus-plus ”> 4 ]在 B3LYP/6-311++G 被获得( d ， p )在在 Ni 的 C ， H ， O 原子和 B3LYP/Lanl2dz 的层次原子。乙醛的 decabonylation 包括相遇 complexation， C-C 激活，醛 H 移动和非电抗的分离包含四步，这通过我们的计算被发现。结果揭示了无导致的那 C-C 激活 < 潜水艇 class= “ a-plus-plus ” > 2 (L=SO ₃ CH < 潜水艇 class= “ a-plus-plus ” > 3 ) 导致了乙醛的 decarbonylation。

英文摘要：

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.