摘要
采用ub3pw91方法研究了铁催化芳香酮芳环碳氢键和烯烃的加成反应机理。计算得到了反应过程中所有物种的几何结构和频率,构建了该反应势能面。研究结果表明,铁催化芳香酮芳环碳氢键和烯烃加成反应通过氧化加成、氢原子转移和还原消除三个步骤完成。其中,铁催化剂对芳香酮芳环碳氢键氧化加成为该反应的决速步骤,对应活化能为22.5 kcal/mol,总反应放热12.7 kcal/mol。计算结果与实验结果定性一致。
Reaction mechanism of iron catalyzed addition reaction between aromatic ketones and olefins was investigated at the level of ub3pw91.The geometry and frequency of all species in the reaction process were calculated,and the potential energy surface of the reaction was constructed.The results show that the iron catalyzed hydrogenation of aromatic ketones and alkenes is accomplished by three steps:oxidation addition,hydrogen atom transfer and reduction elimination.Among them,the oxidation of aromatic ketones by iron catalyst is the rate-determining step of the reaction,the corresponding activation energy is 22.5 kcal/mol,and the total exothermic reaction is 12.7 kcal/mol.The calculated results are qualitatively consistent with the experimental results.
作者
李乐乐
王智香
申珊珊
王旭
闫睿魁
Li Lele;Wang Zhixiang;Shen Shanshan;Wang Xu;Yan Ruikui(College of Chemistry and Chemical Engineering,Shaanxi Key Laboratory of Chemical Reaction Engineering,Yan’an University,Yan’an 716000,China;Key Laboratory of New Energy&New Functional Materials,Yan’an University,Yan’an 716000,China)
出处
《山东化工》
CAS
2022年第7期37-39,共3页
Shandong Chemical Industry
基金
陕西省自然科学基础研究计划项目(2020JQ-793)
延安大学项目(YDQ2019-19,YDBK2019-34)
大创项目(D2019030)。
关键词
铁催化
芳香酮
烯烃
反应机理
iron-catalyzed
aromatic ketones
reaction mechanism
alkenes
