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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Comparison of Three Isoelectronic Multiple-Well Reaction Systems: OH + CH2O, OH + CH2CH2, and OH + CH2NH
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Comparison of Three Isoelectronic Multiple-Well Reaction Systems: OH + CH2O, OH + CH2CH2, and OH + CH2NH

机译：三种等电子多重反应系统的比较：OH + CH2O，OH + CH2CH2和OH + CH2NH

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摘要

Methylenimine (CH2NH) has been predicted to be a product of the atmospheric photo-oxidation of methylamine, but its atmospheric reactions have not been measured. In this paper, we report potential energy surfaces (PESs) and rate constants for OH + CH2NH and its isoelectronic analogues OH + CH2O and OH + CH2CH2, which are more fully understood. The PESs were computed using the BHandHLYP/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels of theory. Canonical variational transition state theory and Rice-Ramsperger-Kassel-Marcus and master equation modeling were used to calculate temperature- and pressure-dependent rate constants, with particular emphasis on the OH + reactant entrance channels and the effects of prereactive complexes. The computed results are in reasonable agreement with experimental data where they can be compared and also with the results of previous theoretical calculations. The results show that to some extent OH radicals both add to the carbon center double bond in CH2NH and abstract methylene hydrogen atoms, as in the OH + CH2O and OH + CH2CH2 reactions, respectively, but the dominant pathway is abstraction of the hydrogen from N-H. The computed rate constants are suitable for both atmospheric and combustion modeling.
机译：预测亚甲基亚胺（CH2NH）是大气中甲胺的光氧化产物，但尚未测定其大气反应。在本文中，我们报告了OH + CH2NH及其等电类似物OH + CH2O和OH + CH2CH2的势能面（PESs）和速率常数，对此我们已作了更全面的了解。使用BHandHLYP / aug-cc-pVTZ和CCSD（T）/ aug-cc-pVTZ理论水平来计算PES。使用典型的变分过渡态理论，Rice-Ramsperger-Kassel-Marcus和主方程模型来计算温度和压力相关的速率常数，特别着重于OH +反应物的进入通道和预反应配合物的影响。计算结果与可以比较的实验数据以及先前理论计算的结果合理吻合。结果表明，OH自由基在一定程度上都加到CH2NH和抽象的亚甲基氢原子的碳中心双键上，分别在OH + CH2O和OH + CH2CH2反应中，但主要途径是从NH提取氢。计算出的速率常数适用于大气和燃烧建模。

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