1,2-二甲基丁酮基自由基的异构化、氧化及分解反应的理论研究  

Theoretical Study on the Isomerization,Oxidation and Decomposition Reaction of 1,2-dimethyl Butyl Ketone Group Radical

作　　者：李艳萍[1] 刘翔宇[2] 王昱官 冀永强[2] 

机构地区：[1]银川能源学院石油化工学院,银川750105 [2]宁夏大学化学化工学院,银川750021

出　　处：《河南师范大学学报（自然科学版）》2015年第1期74-78,共5页Journal of Henan Normal University(Natural Science Edition)

基　　金：银川能源学院科研项目(2014-KY-Y-02)

摘　　要：在B3LYP/6-31G*水平上研究了1,2-二甲基丁酮基自由基的异构化、氧化及分解反应.全参数优化了各反应驻点物种的几何构型,并在相同水平上通过频率计算和内禀反应坐标(IRC)分析对过渡态结构及连接性进行了验证.通过反应位垒的比较找出了主反应通道,同时给出了其它的反应通道.计算结果表明分解反应更容易发生,生成乙醛是主要的产物,理论计算与实验结果相一致.The isomerization, oxidation and decomposition reaction of 1,2--dimethyl Butyl ketone group radicals were systematically studied at the level of B3LYP/6-31g（d）. The geometries of reactants, the transition states and the products were completely optimized. All the transition states and connectivity were verified by the vibrational analysis and the internal reaction coordinate （IRC） calculations. By the comparison of reaction barriers, the main channel and other channel of reaction had been found. The results showed that decomposition reaction were easier produced and the main reaction product was acetaldehyde, which had consistented with the experimental results.

关 键 词：异构化 氧化 分解 理论计算 

分 类 号：O643[理学—物理化学]