【摘要】 采用密度泛函理论研究了9-氯-9-硼芴与NaBH4反应的机理,优化得到了10个中间体和12个过渡态,并确定了可能的反应通道.计算结果表明:主反应通道包含了6个中间体和5个过渡态,决速步活化能为80.35kJ?mol-1,9-硼芴并非反应势能面上最稳定的中间体.解释了实验上不能成功分离出稳定中间体9-硼芴的原因.更多还原

【Abstract】 The mechanism of the reaction of 9-chloro-9-borafluorene and NaBH4 has been investigated by density functional theory. The optimized geometries of ten intermediates and twelve transition states were obtained and possible reaction pathways were found. Calculation results indicate that the more possible re- action pathway includes six intermediates and five transition states, the higtest active energy Ea which de- cides the reaction velocity is 80.35 kJ?mol-1, and that 9-borafluorene is not the most stable intermediate. The reason that the intermediate 9-borafluorene can not be successfully separated experimentally is explained.更多还原