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CH3自由基与C2H5CN高温反应机理的理论研究

马咏梅,苏克和

Journal of Molecular Science（2017）

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Abstract
用G3(MP2)//B3PW91/6 311G(d,p)双级别方法研究了CH3自由基与C2H5CN的反应机理和动力学性质.计算表明反应存在抽氢、加成-消除和取代3种机理7条反应通道.用CVT方法计算了所有反应通道在1 000 K～3 000 K温度范围内的速率常数,结果表明计算值与实验值符合得很好.
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Key words
hydrogen abstraction,addition/elimination,substitution,rate constant
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