吡啶自由基与分子氧的反应机理：理论研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-09-21 DOI:10.1016/j.comptc.2024.114883

A.S. Savchenkova , I.V. Chechet , S.G. Matveev , A.A. Konnov , A.M. Mebel

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引用次数: 0

摘要

在火焰研究中，吡啶是燃料氮的合适替代物。本研究的目标是扩大吡啶自由基与 O2 反应的分析范围。所有反应都遵循相似的机理，即通过无障碍添加一个 O2 分子，并沿着两条主要路径进一步发展：无障碍抽取一个氧原子和形成一个七元环。相对于吡啶+O2体系，这三个反应的主要中间产物的能量计算值相似。这三个反应的特点都是形成 1λ2-pyrrole 以及 HCO、HCN、C2H2 和 CO。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Reaction mechanism of pyridine radicals with molecular oxygen: A theoretical study

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Reaction mechanism of pyridine radicals with molecular oxygen: A theoretical study

Pyridine is a suitable surrogate of the fuel-nitrogen in flame studies. The goal of the present work was to extend the analysis of reactions of pyridyl radicals with O₂. All reactions proceed following similar mechanisms, through the barrier-free addition of an O₂ molecule and further development along two main paths: through barrier-free abstraction of an oxygen atom and through the formation of a seven-membered ring. The energies of the main intermediates of all three reactions, calculated relative to the pyridyl + O₂ system, have similar values. All three reactions are characterized by the formation of 1λ²-pyrrole, as well as HCO, HCN, C₂H₂ and CO.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.