IClO_2异构化反应机理及电子密度拓扑研究  

Reaction Mechanisms and Topological Studies of Electron Density for IClO_2 Isomerization

作　　者：周俊红[1,2] 曾艳丽[1] 张雪英[1] 孟令鹏[1] 郑世钧[1] 

机构地区：[1]河北师范大学化学与材料科学学院,计算量子化学研究所,石家庄050016 [2]华东理工大学化学与分子工程学院

出　　处：《物理化学学报》2007年第8期1229-1234,共6页Acta Physico-Chimica Sinica

基　　金：国家自然科学基金(20573032);河北省自然科学基金(B2006000137);河北师范大学博士基金(L2005B12)资助课题

摘　　要：利用密度泛函理论方法研究了IClO2异构化反应机理.优化得到了七种异构体,其中OIClO和IClOO还未见报道,对各异构体的热力学稳定性进行了比较.找到了异构化过程的过渡态,并通过内禀反应坐标(IRC)计算确认了各个异构体之间的相互转化关系.从量子拓扑学的角度,对典型异构化反应通道IRC途径上的各点进行了电子密度拓扑分析,讨论了反应过程中化学键的断裂、生成以及化学键的变化规律,找到了反应途径上的能量过渡态(ETS)和结构过渡态(STS).The isomerization reactions of IClO2 were studied by density functional theory. Seven isomers were optimized and two new isomers （OIC10 and IClOO） were gained, IRC calculations were also been processed to validate the connection relationship of the isomers. From the view of topological analysis of the electronic density, the topological characters of the major critical points along the reaction pathway were analyzed, the changing rules of the chemical bonds were discussed, and the energy transition states （ETS） and structure transition states （STS） were found.

关 键 词：IClO2 异构化 能量过渡态 结构过渡态 

分 类 号：O643.12[理学—物理化学]