包含ptC的Au(I)配合物催化烯丙基醋酸盐重排反应的理论研究

理论上，采用密度泛函理论研究两类包含平面四配位碳的Au(I)配合物(Au(C3H2BR)]⁺, R = Me, t-Bu)催化烯丙基醋酸盐的重排反应。计算结果表明，配合物Au(C₃H₂BR)]+催化烯丙基醋酸盐重排反应相比较文献中报道的催化剂Au(NHC)]⁺而言，能垒降低了9.2-11.7 kJ.mol^-1。因此，除了配体CO和NHC之外，配合物Au(C₃H₂BR)]⁺中的新型配体将会在配位化学以及有机化学中具有应用潜力。

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

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.