CH_3SH与ClO反应机理的量子化学及电子密度拓扑研究  

Quantum Chemistry and Topological Study on the Reaction Mechanism of CH_3SH and ClO Reaction

作　　者：樊红敏[1] 李晓艳[1] 曾艳丽[1] 孟令鹏[1] 郑世钧[1] 

机构地区：[1]河北师范大学计算量子化学研究所,河北石家庄050016

出　　处：《河北师范大学学报（自然科学版）》2008年第2期213-217,227,共6页Journal of Hebei Normal University：Natural Science

基　　金：国家自然科学基金(20573032);河北省自然科学基金(B2006000137)

摘　　要：采用B3LYP方法和6-311G(d,p)基组找到了CH3SH与ClO反应的6个可能的反应通道,得到了各反应通道的反应物、中间体、过渡态和产物的优化构型.对反应过程中若干关键点进行了电子密度拓扑分析,讨论了反应进程中键的断裂、生成和化学键的变化规律.找到了该反应的"结构过渡态"和"结构过渡区",非平面四元环状结构过渡态的发现拓展了原来对环状结构过渡态的定义.Six possible reaction pathways for the reaction of CH3SH with ClO have been studied at B3LYP/ 6-311G（d, p） level. Geometries of the reactants, intermediates, transition states and products were optimized and IRC calculations were carried out. The cleavage and formation of the chemical bonds in the reaction pathway have been discussed by the topological analysis of electronic density. The ＂structure transition state＂ and the ＂energy transition state＂ in the reaction have been found. The non-planar four-member-ring structure transition state （STS）, which firstly found in the study,extended the definition of ring STS.

关 键 词：反应机理 电子密度拓扑分析 四元环状结构过渡态 

分 类 号：O641.121[理学—物理化学]