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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Kinetics of the Hydrogen Abstraction C_2H_3 + Alkane C_2H_4 + Alkyl Radical Reaction Class
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Kinetics of the Hydrogen Abstraction C_2H_3 + Alkane C_2H_4 + Alkyl Radical Reaction Class

机译：氢提取C_2H_3 +烷烃C_2H_4 +烷基自由基反应动力学

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摘要

This paper presents an application of the reaction class transition state theory (RC-TST) to predict thermal rate constants for hydrogen abstraction reactions of the type C_2H_3 + alkane C_2H_4 + alkyl radical. The linear energy relationship (LER) was proven to hold for both noncyclic and cyclic hydrocarbons. We have derived all parameters for the RC-TST method from rate constants of 19 representative reactions, coupling with LER and the barrier height grouping (BHG) approach. Both the RC-TST/LER, where only reaction energy is needed, and the RC-TST/BHG, where no other information is needed, can predict rate constants for any reaction in this reaction class with satisfactory accuracy for combustion modeling. Our analysis indicates that less than 90% systematic errors on the average exist in the predicted rate constants using the RC-TST/ LER or RC-TST/BHG method, while in comparison to explicit rate calculations, the differences are within a factor of 2 on the average.
机译：本文提出了一种应用反应类别过渡态理论（RC-TST）预测C_2H_3 +烷烃C_2H_4 +烷基类型的氢提取反应的热速率常数的方法。线性能量关系（LER）被证明对非环状和环状烃都成立。我们已经从19个代表性反应的速率常数，与LER和势垒高度分组（BHG）方法耦合中得出了RC-TST方法的所有参数。仅需要反应能量的RC-TST / LER和不需要其他信息的RC-TST / BHG都能以令人满意的燃烧模型精度预测此反应类别中任何反应的速率常数。我们的分析表明，使用RC-TST / LER或RC-TST / BHG方法预测的速率常数中平均不到90％的系统误差，而与显式速率计算相比，差异在2的范围内平均来说。

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