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.
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 reaction pathway includes six intermediates and five transition states, the higtest active energy Ea which decides 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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2006年第15期1528-1536,共9页
Acta Chimica Sinica
基金
国家自然科学基金(No.20473060)
西北大学科学研究基金(No.03NW18)资助项目.
