Global ab initio exploration of potential energy surfaces for radical generation in the initial stage of benzene oxidation

Li Hai-Bei; Jia Qingqing

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Global ab initio exploration of potential energy surfaces for radical generation in the initial stage of benzene oxidation

机译：全球AB INITIO对苯氧化初期激进生成的潜在能量表面的探索

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The potential energy surfaces (PESs) of benzene oxidation by molecular oxygen were explored using the anharmonic downward distortion following (ADDF) and artificial force induced reaction (AFIR) methods of the global reaction route mapping (GRRM) strategy. The reaction mechanism of benzene activation by initial molecular oxygen depends on the combustion temperature. At high temperature, the benzene molecule could be oxidized by abstracting hydrogen atoms and form the radical fragments, C6H5 and OOH. However, before reaching its auto-ignition point, the formation of a singlet bridging peroxide molecule C6H6O2 from the triplet reactants via electronic non-adiabatic transition will play a critical role in the increase of the combustion temperature by the generation of initial free radicals. Bridging peroxide C6H6O2 could isomerize to other stable isomers by a consecutive series of oxygen and hydrogen atom transfers. Importantly, these C6H6O2 isomers are vital sources of free radical generation in the initial stage of benzene oxidation. Free radicals, such as OOH, O, and OH, could be generated during the further oxidation of these oxygenated hydrocarbon species C6H6O2 due to the presence of active groups or sp3-C-H bonds.

机译：使用分子氧的潜在能量表面（PES）使用分子氧的呼吸氧氧化在全球反应途径映射（GRRM）策略的抗谐波和人工力诱导的反应（AFIR）方法中探索。初始分子氧对苯激活的反应机理取决于燃烧温度。在高温下，苯分子可以通过抽出氢原子来氧化并形成自由基片段，C6H5和OOH。然而，在到达其自动点火点之前，通过电子非绝热转变从三重态反应物中形成单次桥接过氧化物分子C6H6O2将在通过产生初始自由基的燃烧温度的增加中发挥关键作用。通过连续系列的氧气和氢原子转移，桥接过氧化物C6H6O2可以异构化至其它稳定的异构体。重要的是，这些C6H6O2异构体是苯氧化初始阶段中的自由基产生的重要来源。由于存在活性基团或SP 3-C-H键，可以在这些含氧烃种类C6H6O2的进一步氧化过程中产生自由基。

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《RSC Advances》 |2019年第29期|共9页
作者
Li Hai-Bei; Jia Qingqing;
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Shandong Univ Sch Ocean Weihai 264209 Peoples R China;

Shandong Univ Sch Ocean Weihai 264209 Peoples R China;

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正文语种 eng
中图分类化学;
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1. Global ab initio exploration of potential energy surfaces for radical generation in the initial stage of benzene oxidation [J] . Li Hai-Bei, Jia Qingqing RSC Advances . 2019,第29期

机译：全球AB INITIO对苯氧化初期激进生成的潜在能量表面的探索
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Global ab initio exploration of potential energy surfaces for radical generation in the initial stage of benzene oxidation

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