Abstract
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.
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Funded by the National Natural Science Foundation of China (No. 51174179)
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Liu, H., Jia, T. & Min, X. Theoretical study on the C-H activation in decarbonylation of acetaldehyde by NiL2 (L=SO3CH3) using density functional theory. J. Wuhan Univ. Technol.-Mat. Sci. Edit. 29, 1170–1172 (2014). https://doi.org/10.1007/s11595-014-1061-x
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DOI: https://doi.org/10.1007/s11595-014-1061-x