过渡金属Mn配合物催化芳香胺和重氮酯交叉偶联反应的理论研究  

Theoretical Investigation on the Cross Coupling Reaction Between Aromatic Amines and Diazoesters Catalyzed by Transition Metal Mn-Complexes

作　　者：贺煜涵 蒋启迪 李慧[1] He Yuhan;Jiang Qidi;Li Hui(Chemical Science&Engineering College,North Minzu University,Yinchuan 750021,China)

机构地区：[1]北方民族大学化学与化学工程学院,宁夏银川750021

出　　处：《山东化工》2022年第5期48-51,共4页Shandong Chemical Industry

基　　金：国家级大学生创新创业训练计划项目(No:S2020-11407-016G);宁夏自然科学基金(No:2019AAC03140)。

摘　　要：采用密度泛函理论对醋酸锰催化N,N-二乙基苯胺和重氮二乙酸乙酯交叉偶联反应进行理论计算研究,具体研究包括反应历程及速控步,H_(2)O与催化剂金属中心的配位作用及对催化活性的促进作用,光引发剂产生的碳自由基攫氢的能力比较。通过理论计算研究,期望为过渡金属Mn配合物催化N,N-二乙基苯胺和重氮二乙酸乙酯交叉偶联反应提供理论基础。Density functional theory was used to calculate N,N-diethyl aniline and diazo 2-ethyl acetate cross-coupling reaction catalyzed by manganese acetate.The studies including the reaction mechanism and rate-determing steps,the catalyst metal coordination effect with H_(2)O and EtOH,the ability of hydrogen abstraction by carbon radical initiator.We expected to provide theoretical basis for the cross coupling reaction of N,N-diethylaniline and ethyl diazodiacetate catalyzed by transition metal Mn complex through theoretical calculation.

关 键 词：密度泛函理论 过渡金属催化 交叉偶联反应 

分 类 号：TQ032[化学工程]