CH_2CO+OH的多通道反应的理论研究  

Theoretical Study on the Multi-channel Reaction Mechanism of CH_2CO with OH

作　　者：陈晓霞[1] 王永成[1] 耿志远[1] 高立国[1] 杨晓燕[1] 刘泽玉[1] 

机构地区：[1]西北师范大学化学化工学院,甘肃兰州730070

出　　处：《甘肃联合大学学报（自然科学版）》2006年第2期55-59,共5页Journal of Gansu Lianhe University :Natural Sciences

基　　金：甘肃省教育厅基金资助项目(021-22)

摘　　要：用密度泛函B3LYP/6-311++G**方法和G2(MP2)、G3B3理论研究了CH2CO与OH自由基反应的微观机理,揭示了该反应的加成—消除机理,结果表明直接吸氢机理不存在.并发现生成CH2OH+CO的反应是主反应通道.理论计算结果较好地解释了实验观察到的主要产物和副产物并存的现象.The reaction mechanism of CH2CO with OH has been studied by using the B3LYP/6-311＋＋G^＊＊ and G2（MP2）,G3B3 theory. The calculations reveal a typical addition-elimination mechanism for the title reaction, and a reaction channel of hydrogen abstraction is verified to be negligible. The computational results suggest that the reaction channel of forming CH2OH ＋ CO is the dominant one. At the same time, they can qualitatively explain the experimental coexistence phenomena of the primary products and the other minor products.

关 键 词：乙烯酮 OH自由基 氢键复合物 自然键轨道(NBO) 

分 类 号：O641.122[理学—物理化学]