Quantum chemical and topological study on the insertion reaction of dichlorcarbene with acetaldehyde

查看全文 作　　者：LI [1]ZhiFeng;ZHU [1]YuanCheng;YANG [1]Sheng;LU [2]XiaoQuan

机构地区：[1]College of Life Science and Chemistry, Tianshui Normal University, Tianshui 741001, China;[2]Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Northwest Normal University, Lan- zhou 730070, China

出　　处：《Chinese Science Bulletin》索引2008年第53卷第15期,共10页

基　　金：the Foundation of Education Committee of Gansu Province (Grant No. 0708-11) ;Foundation of Tianshui Normal University (Grant No. TSA0604) 摘　　要：The insertion reaction mechanisms of siglet and striglet CCl2 with CH3CHO have been studied by using the DFT, NBO, CCSD(T) and AIM method. The geometries of reactions, transition state and products were completely optimized by B3LYP/6-31G(d). All the energy of the species was obtained at the CCSD(T)/6-31G(d,p) level. The calculated results indicated that all the major pathways of the reaction were obtained on the singlet potential energy surface. The singlet CCl2 can not only insert the Cα—H (reaction I) but also can react with Cβ—H (reaction Ⅱ). There are three main existing pathways and the products are P1 (CH3COHCCl2), P2 (CH2COHCHCl2) and P4[CHCl2CHCHOH] respectively. Reaction Ⅱ happens more easily according to the energy changes and the barrier in rate-controlling step. In addi-tion, the important geometries in domain pathways have been studied by AIM theory. And also, the en-ergy changes of H in the inserted C—H bond have been investigated. 关键词：量子化学插入反应 CCl2 DFT NBO

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Quantum chemical and topological study on the insertion reaction of dichlorcarbene with acetaldehyde

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