2-碘代硒苯与苯甲酰胺在CuI催化下的C-N偶联反应机理的理论研究  

Theoretical Study on the Mechanism of CuI-catalyzed Carbon-nitrogen Coupling Reaction of 2-Iodo-selenophene with Benzamide

作　　者：王佩怡[1] 胡启山[1] 何云清[1] 

机构地区：[1]四川文理学院化学与化学工程系,四川达州635000

出　　处：《四川文理学院学报》2010年第2期49-52,共4页Sichuan University of Arts and Science Journal

基　　金：2008年四川文理学院重点项目(2008A06Z);四川省教育厅一般项目(08ZC020;09ZC065)

摘　　要：采用密度泛函理论方法,在GGA/PW 91/DND基组与水平上研究了2-碘代硒苯与苯甲酰胺在CuI催化下的微观反应机理,优化了反应过程中的反应物、中间体、过渡态和产物.通过频率振动分析证实了中间体和过渡态的真实性.计算结果表明此反应无CuI催化的活化能要比CuI催化高76kJ.mol-1.说明CuI催化剂可以较大的降低反应能垒,有利于反应进行.The mechanism of carbon - nitrogen coupling reaction of 2 - Iodo - selenophene with benzamide catalyzed by CUt has been investigated with density functional theory at GGA/PWgl/DND level. The geometric configurations of reactants, intermediates, transition states, and products were optimized and verified by means of vibration frequency calculations. Comprising with that, same calculations were performed to the reaction without Crd activator. The activation barrier with CuI is 76kJ · tool^ - 1smaller than that without CuI. It turns out that CuI can promote the reaction by lowering the activation energy.

关 键 词：2-碘代硒苯 苯甲酰胺 反应机理 活化能 

分 类 号：O641[理学—物理化学]