关于 OH 自由基与对甲苯胺气相反应的研究

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-09-24 DOI:10.1016/j.cplett.2024.141653

Tran H. Hung , Tien V. Pham

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引用次数: 0

摘要

利用 CCSD(T)//M06-2X/6-311++G(3df,2p) 理论水平建立了对甲苯胺 + -OH 反应的势能面。计算结果表明，在温度为 300-2000 K 时，p-CH3-C6H4--NH 是主要产物，支化率为 50% 至 36%。在更高温度下，p--CH2-C6H4-NH2 占主导地位，产物产率超过 34%。与 C6H5NH2 + -OH 反应相比，本反应速度较慢，但比甲苯和间甲苯胺与 -OH 自由基的反应要快。对甲苯胺在大气中的寿命为 3.7 小时，这表明这种化合物会很快消失，对气候变化的影响不大。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Investigation on the Gas-Phase reaction of OH radicals with p-Toluidine

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Investigation on the Gas-Phase reaction of OH radicals with p-Toluidine

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.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

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.