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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hierarchical Study of the Reactions of Hydrogen Atoms with Alkenes: A Theoretical Study of the Reactions of Hydrogen Atoms with C-2-C-4 Alkenes
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Hierarchical Study of the Reactions of Hydrogen Atoms with Alkenes: A Theoretical Study of the Reactions of Hydrogen Atoms with C-2-C-4 Alkenes

机译：氢原子与烯烃反应的层次研究：用C-2-C-4烯烃的氢原子反应的理论研究

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摘要

The present study complements our previous studies of the reactions of hydrogen atoms with C-5 alkene species including 1- and 2-pentene and the branched isomers (2-methyl-1-butene, 2-methyl-2-butene, and 3-methyl-1-butene), by studying the reactions of hydrogen atoms with C-2-C-4 alkenes (ethylene, propene, 1- and 2-butene, and isobutene). The aim of the current work is to develop a hierarchical set of rate constants for H. atom addition reactions to C-2-C-5 alkenes, both linear and branched, which can be used in the development of chemical kinetic models. High-pressure limiting and pressure-dependent rate constants are calculated using the Rice-Ramsperger-Kassel-Marcus (RRKM) theory and a one- dimensional master equation ( ME). Rate constant recommendations for H. atom addition and abstraction reactions in addition to alkyl radical decomposition reactions are also proposed and provide a useful tool for use in mechanisms of larger alkenes for which calculations do not exist. Additionally, validation of our theoretical results with single-pulse shock-tube pyrolysis experiments is carried out. An improvement in species mole fraction predictions for alkene pyrolysis is observed, showing the relevance of the present study.
机译：本研究通过研究氢原子与C-2-C-4烯烃（乙烯、丙烯、1-和2-丁烯以及异丁烯）的反应，补充了我们之前关于氢原子与C-5烯烃物种（包括1-和2-戊烯）以及分支异构体（2-甲基-1-丁烯、2-甲基-2-丁烯和3-甲基-1-丁烯）反应的研究。当前工作的目的是为C-2-C-5烯烃的氢原子加成反应（包括线性加成反应和分支加成反应）建立一套分级的速率常数，可用于建立化学动力学模型。利用Rice-Ramsperger-Kassel-Marcus（RRKM）理论和一维主方程（ME）计算了高压极限和压力相关的速率常数。此外，还提出了氢原子加成和提取反应以及烷基自由基分解反应的速率常数建议，为不存在计算的大型烯烃的机理提供了有用的工具。此外，用单脉冲激波管热解实验验证了我们的理论结果。观察到烯烃热解的物种摩尔分数预测有所改善，表明了本研究的相关性。

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