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Insights into the Reaction Mechanism of Criegee Intermediate with NO radical
Computational and Theoretical Chemistry ( IF 2.8 ) Pub Date : 2020-01-28 , DOI: 10.1016/j.comptc.2020.112731
Tingting Zhu , Lihong Tang , Ping Ning

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The reaction mechanism of H2COO+NO, syn-CH3CHOO+NO, and anti-CH3CHCOO+NO is studied using density functional theory (DFT) analysis. By analysis, four reaction pathways are obtained for each reaction. Among of them, the process of cyclization dissociation is the major pathway in all reaction systems, and the adsorbent process between criegee intermediate and NO is the rate-determining step in this pathway. The electron donating effect is dominant and plays a positive role in anti-CH3CHOO+NO reaction, while the steric hindrance effect is dominant and plays a negative role in syn-CH3CHOO+NO. Furthermore, the conformer-selective of electron donating effect from CH3 is stronger in anti-conformer than in syn-conformer. The present results enable a deep understanding of criegee intermediate chemistry.



中文翻译:

见习化学家与NO自由基发生反应的机理

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利用密度泛函理论(DFT)分析了H 2 COO + NO,syn-CH 3 CHOO + NO和抗CH 3 CHCOO + NO的反应机理。通过分析,对于每个反应获得四个反应途径。其中,环化解离过程是所有反应系统中的主要途径,而丙烯腈中间体与NO之间的吸附过程是该途径中的决定速率的步骤。给电子作用占主导,在抗CH 3 CHOO + NO反应中起正作用,而空间位阻效应占主导,在syn-CH 3 CHOO + NO中起负作用。此外,来自CH 3的电子给体效应的构象异构体选择反顺从者比同顺者更强。目前的结果使对学员的中间化学有深入的了解。

更新日期:2020-01-29
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