CH_2CO+NCO多通道反应的理论研究  

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

作　　者：陈晓霞[1] 侯汝涛[1] 

机构地区：[1]四川理工学院化学与制药工程学院,四川自贡643000

出　　处：《四川理工学院学报（自然科学版）》2011年第2期190-194,共5页Journal of Sichuan University of Science & Engineering(Natural Science Edition)

摘　　要：用密度泛函B3LYP/6-311G**方法和CCSD(T)理论研究了CH2CO与NCO自由基反应的微观机理,揭示了该反应存在的加成—消除机理和直接吸氢机理。研究结果表明生成CO的反应是主反应通道。理论计算研究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 NCO has been studied using the B3LYP/6-311G＊＊and CCSD（T） theory.The calculations reveal a typical addition-elimination mechanism for the title reaction,and the hydrogen abstraction to form the ketenyl radical（HCCO） is verified to be a minor reaction channel.The computational results manifest that the reaction channel of forming CO is the dominant one.At the same time,the results can qualitatively explain the experimental coexistence phenomena of the primary products and the other minor products.

关 键 词：乙烯酮 NCO自由基 加成—消除机理 直接吸氢机理 

分 类 号：O641.12[理学—物理化学]