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Rate rules for hydrogen abstraction reaction kinetics of alkenes from allylic sites by HO2 radical
Computational and Theoretical Chemistry ( IF 2.8 ) Pub Date : 2020-03-22 , DOI: 10.1016/j.comptc.2020.112795
Xiao-Mei Cao , Ze-Rong Li , Jing-Bo Wang , Xiang-Yuan Li

Hydrogen abstraction reaction from allylic sites by HO2 radical is important in the ignition chemistry of alkene. A systematic study with a series of C4-C7 alkenes as reactant is performed in present work to obtain the rate rule for the reaction class using G4 method coupled with transition state theory. The size and chain length of substituent groups and the configuration of reactant have little effect on the rate constant within a class. Hence, the rate rules are concluded by taking the average of the rate constants of a representative set of reactions. The reactivity for both alkenes and alkanes are similar with tertiary hydrogen possessing the highest activity and primary hydrogen possessing the lowest activity. The rate constants of alkanes and alkenes for these reaction classes are quite different at low temperatures. The obtained rate rules are applicable to the similar reaction classes of larger alkenes and alkanes.



中文翻译:

HO 2自由基使烯丙基从烯丙基位点夺氢反应动力学的速率规律

HO 2自由基从烯丙基位点吸氢的反应在烯烃的点火化学中很重要。一系列C 4 -C 7的系统研究在目前的工作中,使用烯烃作为反应物,使用过渡态理论结合G4方法获得反应类别的速率规则。取代基的大小和链长以及反应物的构型对一类内的速率常数影响很小。因此,速率规则是通过取一组代表性反应的速率常数的平均值得出的。烯烃和烷烃的反应性都相似,叔氢具有最高的活性,伯氢具有最低的活性。在低温下,这些反应类别的烷烃和烯烃的速率常数差异很大。所获得的速率规则适用于较大烯烃和烷烃的相似反应类别。

更新日期:2020-03-22
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