{"title":"Hydrogen abstraction reactions by NH2 radicals from C3-C6 Cycloalkanes: A theoretical study","authors":"Tam V.-T. Mai , O My Na , Tri Pham , Lam K. Huynh","doi":"10.1016/j.cplett.2024.141658","DOIUrl":null,"url":null,"abstract":"<div><div>Amino (NH<sub>2</sub>) radicals are crucial in ammonia pyrolysis and oxidation, and their reactions in NH<sub>3</sub>-dual-fuel combustion are well-recognized. We theoretically investigated the reactions of NH<sub>2</sub> radicals with C<sub>3</sub>-C<sub>6</sub> cycloalkanes – a component type of gasoline, using the CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ level of theory. Canonical transition state theory with corrections for hindered internal rotation and Eckart tunneling effects was employed to gain high-pressure limiting rate constants over 500 – 2000 K. Our calculated rate constant for NH<sub>2</sub> with cyclohexane matches the experimental measurement, though experimental data for other reactions are limited. The Arrhenius parameters for the studied reactions are also provided.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141658"},"PeriodicalIF":3.1000,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261424006006","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/9/24 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Amino (NH2) radicals are crucial in ammonia pyrolysis and oxidation, and their reactions in NH3-dual-fuel combustion are well-recognized. We theoretically investigated the reactions of NH2 radicals with C3-C6 cycloalkanes – a component type of gasoline, using the CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ level of theory. Canonical transition state theory with corrections for hindered internal rotation and Eckart tunneling effects was employed to gain high-pressure limiting rate constants over 500 – 2000 K. Our calculated rate constant for NH2 with cyclohexane matches the experimental measurement, though experimental data for other reactions are limited. The Arrhenius parameters for the studied reactions are also provided.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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