CH_2CO+CN的多通道反应的理论研究  

Theoretical Study on the Multi-Channel Reaction Mechanism of CH_2CO+CN

作　　者：王永成[1] 陈晓霞[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：《宁夏大学学报（自然科学版）》2005年第4期360-365,共6页Journal of Ningxia University(Natural Science Edition)

基　　金：甘肃省教育厅基金资助项目(021-22)

摘　　要：用密度泛函B3LYP/6-311G**方法和CCSD(T)理论研究了CH2CO与CN自由基反应的微观机理,揭示了该反应存在加成-消除机理和直接吸氢机理．研究结果表明,生成CH2CN(CH2NC)+CO的反应是主反应通道,且理论计算结果和反应速率常数的计算结果较好地解释了实验中观察到的主要产物和副产物并存的现象．The reaction mechanism of CH2CO＋ CN has been studied using the B3LYP/6-311G^＊＊ and CCSD（T） theory. The calculations reveal a typical addition-elimination mechanism for the titled reaction, and the hydrogen abstraction to form the ketenyl radical （HCCO） is verified to be a minor reaction channel. The computational results and the results of calculated rate constants manifest that the reaction channel of forming CH2CN（CH2NC） ＋ 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 CN自由基 加成-消除机理 直接吸氢机理 

分 类 号：O641[理学—物理化学]