{"title":"Investigation on the Gas-Phase reaction of OH radicals with p-Toluidine","authors":"","doi":"10.1016/j.cplett.2024.141653","DOIUrl":null,"url":null,"abstract":"<div><div>The CCSD(T)//M06-2X/6–311++G(3df,2p) level of theory was used to build the potential energy surface of the p-toluidine + <sup>•</sup>OH<!--> <!-->reaction. The calculated results show that p-CH<sub>3</sub>-C<sub>6</sub>H<sub>4</sub>-<sup>•</sup>NH is the key product if <em>T</em>=300–2000 K with branching ratios from 50 % to 36 %. At higher temperatures, p-<sup>•</sup>CH<sub>2</sub>-C<sub>6</sub>H<sub>4</sub>-NH<sub>2</sub> prevails with product yield exceeding 34 %. Compared to the C<sub>6</sub>H<sub>5</sub>NH<sub>2</sub> + <sup>•</sup>OH reaction, the present reaction is slower; however, it is faster than the reactions of toluene and m-toluidine with <sup>•</sup>OH radicals. The atmospheric lifetime of p-toluidine, 3.7 h, reveals that this compound can be lost quickly and has an insignificant impact on climate change.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-24","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/S0009261424005955","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The CCSD(T)//M06-2X/6–311++G(3df,2p) level of theory was used to build the potential energy surface of the p-toluidine + •OH reaction. The calculated results show that p-CH3-C6H4-•NH is the key product if T=300–2000 K with branching ratios from 50 % to 36 %. At higher temperatures, p-•CH2-C6H4-NH2 prevails with product yield exceeding 34 %. Compared to the C6H5NH2 + •OH reaction, the present reaction is slower; however, it is faster than the reactions of toluene and m-toluidine with •OH radicals. The atmospheric lifetime of p-toluidine, 3.7 h, reveals that this compound can be lost quickly and has an insignificant impact on climate change.
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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