间甲苯胺与NH2自由基反应的机理和动力学：计算研究

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL Chemical Physics Letters Pub Date : 2025-04-14 DOI:10.1016/j.cplett.2025.142094

Tien V. Pham

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引用次数: 0

摘要

本研究采用CBS-QB3方法对间甲苯胺与NH2反应的势能图进行了表征。研究了各种可能的NH2自由基加到芳环上的途径和氢原子的提取。利用过渡态理论和Rice Ramsperger Kassel Marcus计算了T = 300-2500 K和P = 1-76,000 Torr条件下主要通道的速率系数和产率。计算结果表明，PR1（m-CH3C6H4NH）是最显著的产物，分支率为22 ~ 88%。总速率系数k(T) = 8.03 × 10−28 T4.68 exp.（−2.53±0.15 kcal/mol/RT）在760 Torr下计算。

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Mechanism and kinetics of the m-toluidine reaction with NH2 radicals: A computational study

In the present study, the potential energy landscape of the reaction between m-Toluidine and NH₂ was characterized using the CBS-QB3 method. Various possible routes for NH₂ radical additions to the aromatic ring sites and hydrogen atom abstractions were thoroughly investigated. Rate coefficients and product yields for dominant channels were computed at T = 300–2500 K and P = 1–76,000 Torr using Transition State Theory and Rice Ramsperger Kassel Marcus. The calculated results indicate that PR₁(m-CH₃C₆H₄NH) is the most significant product, with the branching ratio of 22–88 %. Total rate coefficient k(T) = 8.03 × 10⁻²⁸ T^4.68 exp.(−2.53 ± 0.15 kcal/mol/RT) was calculated at 760 Torr.

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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.