Mechanism and kinetics of the atmospheric reaction of 1,3,5-trimethylbenzene bicyclic peroxy radical with OH

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Mechanism and kinetics of the atmospheric reaction of 1,3,5-trimethylbenzene bicyclic peroxy radical with OH

机译：1,3,5-三甲基苯的大气反应机理和动力学与哦

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The bicyclic peroxy radical (BPR) is the key intermediate during atmospheric oxidation of aromatics. In this paper, the reaction mechanisms and kinetics of the atmospheric reaction of the 1,3,5-trimethylbenzene (1,3,5-TMB) BPR with the OH radical were studied by density functional theory (DFT) and conventional transition-state theory (CTST) calculations. The product channels of formation of the 1,3,5-TMB trioxide (ROOOH), OH-adducts and Criegee intermediate (CI) have been identified, and the geometries and energies of all the stationary points were calculated at the M08-HX/6-311 + g(2df,2p) level of theory. In addition, the rate constants for the individual reaction pathway at 298 K were calculated. The results showed that OH addition reactions including the formation of ROOOH and OH-adducts are the main pathways, whereas Criegee intermediate formation is of minor importance.

机译：双环过氧自由基（BPR）是芳烃大气氧化期间的关键中间体。本文采用密度泛函理论（DFT）和常规转变状态研究了1,3,5-三甲基苯（1,3,5-TMB）BPR的大气反应的反应机理和动力学理论（CTST）计算。已经确定了1,3,5-TMB三氧化物（roOOH），OH-加合物和Criegee中间（CI）的形成的产物通道，并且在M08-HX /中计算了所有固定点的几何和能量。 6-311 + g（2df，2p）理论水平。此外，计算了298 k下的各种反应途径的速率常数。结果表明，在罗布赫和OH-加合物中的ob加法反应是主要途径，而Criuegee中间形成具有较小的重要性。

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《RSC Advances》 |2019年第56期|共7页
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1. Mechanism and kinetics of the atmospheric reaction of 1,3,5-trimethylbenzene bicyclic peroxy radical with OH [J] . RSC Advances . 2019,第56期

机译：1,3,5-三甲基苯的大气反应机理和动力学与哦
2. The atmospheric oxidation mechanism and kinetics of 1,3,5-trimethylbenzene initiated by OH radicals - a theoretical study [J] . Ponnusamy S., Sandhiya L., Senthilkumar K. New Journal of Chemistry . 2017,第18期

机译：OH激进的大气氧化机理和1,3,5-三甲基苯的动力学 - 一种理论研究
3. Kinetics and atmospheric implications of peroxy radical cross reactions involving the CH3C(O)O-2 radical [J] . Villenave E., Seefeld S., Stockwell WR., Journal of Geophysical Research. Biogeosciences . 1998,第D19期

机译：涉及CH3C（O）O-2自由基的过氧自由基交叉反应的动力学和大气影响
4. Thermochemical properties, Δ_fH°(298), S°(298), and C_P°(T), for n-butyl and n-pentyl hydroperoxides, the alkyl and peroxy radicals, transition states and kinetics for intramolecular hydrogen shift reactions to the peroxy radicals [C] . Li Zhu, Christopher J. Pope, Lisa M. Kardos, Technical Meeting of Western States Section of the Combustion Institute . 2011

机译：热化学性质，Δ_fh°（298），s°（298）和c_p°（t），用于正丁基和正戊基氢过氧化物，烷基和过氧基团，过渡态和用于分子内氢转移反应的过氧化物的动力学激进
5. Section I. Thermodynamic properties of hydrocarbon radicals, peroxy hydrocarbon and peroxy chlorohydrocarbon molecules and radicals. Section II. Kinetics and reaction mechanisms for: (1) chloroform pyrolysis and oxidation; (2) benzene and toluene oxidation under atmospheric conditions. [D] . Lay, Tsan-Horng. 1995

机译：第一节：烃基，过氧烃和过氧氯烃分子和基团的热力学性质。第二节。动力学和反应机理为：（1）氯仿热解和氧化；（2）在大气条件下苯和甲苯的氧化。
6. The reaction of methyl peroxy and hydroxyl radicals as a major source of atmospheric methanol [O] . Jean-François Müller, Zhen Liu, Vinh Son Nguyen, -1

机译：甲基过氧和羟基自由基作为大气甲醇的主要来源的反应
7. Thermochemical Properties, DfH(298), S(298), and Cp(T), for n-Butyl and n-Pentyl Hydroperoxides and the Alkyl and Peroxy Radicals, Transition States, and Kinetics for Intramolecular Hydrogen Shift Reactions of the Peroxy Radicals [O] . -1

机译：热化学性质，DFH（298），S（298）和CP（T），用于正丁基和正戊基氢过氧化酯和烷基和过氧基团，过渡态，过渡态，过渡态，过渡态，用于过氧基团的分子内氢转移反应的动力学
8. Kinetics and Mechanisms of the Gas-Phase Reactions of the Hydroxyl Radical with Organic Compounds under Atmospheric Conditions [R] . Atkinson, R. 1985

机译：大气条件下羟基自由基与有机化合物气相反应的动力学和机理

Mechanism and kinetics of the atmospheric reaction of 1,3,5-trimethylbenzene bicyclic peroxy radical with OH

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