Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (6): 1434-1438.doi: 10.3866/PKU.WHXB201603101

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

Xiao-Fang JIA,Cong-Jie ZHANG*()   

  • Received:2016-01-15 Published:2016-06-03
  • Contact: Cong-Jie ZHANG
  • Supported by:
    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.

Key words: Density functional theory, Metal, Planar tetracoordinate carbon, Catalysis, Rearrangement reaction


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