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。 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
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