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Citation: JIA Xiao-Fang, ZHANG Cong-Jie. A Theoretical Investigation of the Rearrangement Reaction of Allylic Acetates Catalyzed by Au(I) Complexes with PtC[J]. Acta Physico-Chimica Sinica, ;2016, 32(6): 1434-1438. doi: 10.3866/PKU.WHXB201603101 shu

A Theoretical Investigation of the Rearrangement Reaction of Allylic Acetates Catalyzed by Au(I) Complexes with PtC

Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi'an 710062, P. R. China

Received Date: 15 January 2016
Revised Date: 9 March 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (21373133).

The rearrangements of allylic acetates catalyzed by [Au(C₃H₂BR)]⁺ (R = Me, t-Bu) with planar tetracoordinate carbon (ptC) have been theoretically investigated. Calculated results show that the free energy barriers and the reaction free energies of the [Au(C₃H₂BR)]⁺-catalyzed rearrangement of allylic acetates are lower than those using [Au(NHC)]⁺ by 9.2-11.7 kJ·mol^-1, indicating that a third type of containing C-terminal ligand besides CO and NHC might have potential applications in coordination and organic chemistry as well.
- Density functional theory,
- Metal,
- Planar tetracoordinate carbon,
- Catalysis,
- Rearrangement reaction
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