摘要
应用量子化学密度泛函理论在UB3LYP/631G(d)水平上,结合MP4和AM1方法研究了苯的溴代反应过程.计算结果表明,这是包括一个过渡态和两个中间态的多步反应,反应过程中Br+所带的正电荷经正离子中间体[C6H6Br]+转移给H,是电子转移过程.
We used the density functional theory at UB3LYP/6-31G(d) level, to study the process of bromine substituting for hydrogen on the benzene ring. From the results of the calculations, it is a multistep reaction including a transition state and two intermediate states. A positive charge of Br+ transfers to H by means of intermediate [C_6H_6Br]+. In fact, it is a process of electron transfer.
出处
《吉林大学学报（理学版）》
CAS
CSCD
北大核心
2005年第2期222-224,共3页
Journal of Jilin University:Science Edition
基金
国家重大基础研究专项基金(批准号:G1999032804)
关键词
密度泛函
B3LYP
溴代反应
电子转移
density functional theory
B3LYP
bromine reaction
electron transfer
