BrO与ClO反应机理的理论研究  

Reaction Mechanisms Studies of Density Functional Theory on the Reaction of BrO Radical and ClO

作　　者：王桂荣[1] 廉淑芹[1] 杜丹[1] 

机构地区：[1]徐州医学院药学院,江苏徐州221004

出　　处：《广州化工》2014年第21期9-11,32,共4页GuangZhou Chemical Industry

基　　金：国家自然科学基金(No:21103147)

摘　　要：利用密度泛函理论对BrO自由基与ClO反应机理进行了深入探讨,在B3LYP/6-31G(3df)水平上对该反应体系的反应物、中间体、过渡态以及产物进行几何构型优化,对反应通道进行了IRC(内禀坐标)路径解析,分析了沿各反应通道的能垒,讨论了反应过程中化学键的断裂、生成以及键的变化规律,比较得出主要产物是Br自由基与OClO。The reaction paths for BrO and ClO were studied by density functional theory. The geometries of the reactants,intermediates,structure transition states and products were optimized at the B3 LYP /6-31G（ 3df） level.Instrinic reaction coordinate（ IRC） calculations were also processed to validate the connection relationship of the stationary points. The energy barriers and dissociation energies were calculated,the energies with zero point energy correction were calculated,and the characters of the major critical points were discussed by the chemical bonds. It was found that the main reaction pathway that produced bromine took place.

关 键 词：密度泛函理论 自由基 反应机理 过渡态 内禀坐标 反应通道 

分 类 号：TQ06-39[化学工程]