CS自由基与小分子自由基反应的计算研究  

Theoretical Research on the Reactions of CS and Micromolecule Freeradical

作　　者：王丽琼[1] 刘翔宇[2] 冀永强[2] 

机构地区：[1]宁夏大学能源化工自治区重点实验室,银川750021 [2]宁夏大学化学化工学院,银川750021

出　　处：《武汉理工大学学报》2010年第19期32-35,共4页Journal of Wuhan University of Technology

基　　金：宁夏大学青年启动基金资助项目(QN200804)

摘　　要：采用密度泛函理论(DFT)方法,在B3LYP/6-31+G*基组水平上研究了CS自由基与小分子自由基反应的过渡态结构和反应机理。应用反应途径的内禀反应坐标(IRC)理论研究了反应沿极小能量途径相互作用分子间结构的变化,确定了反应物、过渡态、中间体和产物之间的联系。同时得出各步反应位垒,分析了反应进行的难易程度。结果表明,CS自由基与3个小分子自由基反应所得产物的结构相似,都是一个3原子的小分子化合物和一个原子。CS自由基与O2自由基的反应是协同反应,一步直接完成,反应较易进行;CS自由基与SO自由基的反应分2步完成;而CS自由基与OH自由基的反应分3步完成,反应相对不易进行。The reaction mechanisms and the geometries of the transition states in the reaction between CS and micromolecule freeradical are systematically researched at Density Functional Theory（DFT） method with B3LYP/6-31＋G＊ basis sets.The chang of main bond lengths as a function of reaction coordinates are researched by IRC.The relation of the transition states,the intermediates and products were confirmed.Simultaneity the energies of all reactions are further calculated.The calculated results show that the final products obtained by CS and three different freeradical had similar structure and composed by one 3-atom compound and one atom.The reaction between CS and O2 is a concerted reaction,which is completed by one step,So it happens easily.The reaction between CS and SO is composed by two steps.However the reaction between CS and OH is a 3-step one,so it was relatively difficult.

关 键 词：CS DFT 反应机理 

分 类 号：O641[理学—物理化学]