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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Computational study on reaction mechanisms and kinetics of RNCN (R = H, F, Cl, Br, CH _3) radicals with NO
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Computational study on reaction mechanisms and kinetics of RNCN (R = H, F, Cl, Br, CH _3) radicals with NO

机译：NO与RNCN（R = H，F，Cl，Br，CH _3）自由基反应机理和动力学的计算研究

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摘要

We carried out a computational study of radical reactions of RNCN (R = H, F, Cl, Br, CH _3) + NO to investigate how the substitution can influence their corresponding energy barriers and rate coefficients. The preferable reactive sites of RNCN radicals with various substituents are calculated by employing the Fukui functions and hard-and-soft acid-and-base theory, which were generally proved to be successful in the prediction and interpretation of regioselectivity in various types of electrophilic and nucleophilic reactions. Our calculated results clearly show that if the substituted RNCN radical has electron-donating substituent (for R = CH _3), its corresponding barrier heights for transition states will be substantially decreased. The possible explanations of the observed increase and/or decrease in the energy barriers for the varied substituted RNCN radicals are also analyzed in this article.
机译：我们对RNCN（R = H，F，Cl，Br，CH _3）+ NO的自由基反应进行了计算研究，以研究取代如何影响其相应的能垒和速率系数。通过使用Fukui函数和软硬的酸碱理论，可以计算出具有各种取代基的RNCN自由基的优选反应位点，这些事实通常被证明可以成功地预测和解释各种类型亲电基团中的区域选择性。亲核反应。我们的计算结果清楚地表明，如果取代的RNCN自由基具有供电子取代基（对于R = CH _3），则其相应的过渡态势垒高度将大大降低。本文还分析了观察到的各种取代的RNCN自由基能垒增加和/或减少的可能解释。

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