{"title":"吡啶自由基与分子氧的反应机理：理论研究","authors":"A.S. Savchenkova , I.V. Chechet , S.G. Matveev , A.A. Konnov , A.M. Mebel","doi":"10.1016/j.comptc.2024.114883","DOIUrl":null,"url":null,"abstract":"<div><div>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 O<sub>2</sub>. All reactions proceed following similar mechanisms, through the barrier-free addition of an O<sub>2</sub> 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 + O<sub>2</sub> system, have similar values. All three reactions are characterized by the formation of 1λ<sup>2</sup>-pyrrole, as well as HCO, HCN, C<sub>2</sub>H<sub>2</sub> and CO.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114883"},"PeriodicalIF":3.0000,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Reaction mechanism of pyridine radicals with molecular oxygen: A theoretical study\",\"authors\":\"A.S. Savchenkova , I.V. Chechet , S.G. Matveev , A.A. Konnov , A.M. Mebel\",\"doi\":\"10.1016/j.comptc.2024.114883\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>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 O<sub>2</sub>. All reactions proceed following similar mechanisms, through the barrier-free addition of an O<sub>2</sub> 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 + O<sub>2</sub> system, have similar values. All three reactions are characterized by the formation of 1λ<sup>2</sup>-pyrrole, as well as HCO, HCN, C<sub>2</sub>H<sub>2</sub> and CO.</div></div>\",\"PeriodicalId\":284,\"journal\":{\"name\":\"Computational and Theoretical Chemistry\",\"volume\":\"1241 \",\"pages\":\"Article 114883\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2024-09-21\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2210271X24004225\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X24004225","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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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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.
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