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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Investigating the Role of CH2 Radicals in the HACA Mechanism
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Investigating the Role of CH2 Radicals in the HACA Mechanism

机译：研究CH2自由基在HACA机制中的作用

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摘要

Detailed mechanisms of PAH growth involving methylene (CH2) were studied using accurate ab initio density functional theory B3LYP/6-311+G(d,p) calculations, as well as approximate QCISD(T,full)/6-311++G(3df,2pd) calculations. The PAH growth can be divided into five essential reaction steps, namely, addition C2H2 -> intramolecular hydrogen migration -> addition CH2 -> cyclization -> H-elimination. The aliphatic species of indene and 1H-phenalene are found in the pathways of PAH growth, which is in accord with the experimental results that reveal the formation of aliphatic species in flames. It was found that the simultaneous removal of two H atoms in one reaction step is feasible in PAH evolution, and this can reasonably interpret the absence of a H atom in the post-flame region. The corresponding rate coefficients at 1 atm were evaluated by using TST and RRKM theory by solving the master equations in the temperature range of 500-2500 K. The calculated branching ratios suggest that the pathways involving CH2 are competitive in PAH growth.
机译：使用准确的从头算密度函数理论B3LYP / 6-311 + G（d，p）计算以及近似QCISD（T，full）/ 6-311 ++ G，研究了涉及亚甲基（CH2）的PAH生长的详细机理。 （3df，2pd）计算。 PAH的生长可分为五个基本反应步骤，即加成C2H2->分子内氢迁移->加成CH2->环化-> H消除。在PAH的生长途径中发现了茚和1H-苯并菲的脂肪族物种，这与揭示火焰中脂肪族物种形成的实验结果一致。发现在一个反应​​步骤中同时去除两个H原子对于PAH的演化是可行的，这可以合理地解释火焰后区域中不存在H原子。通过使用TST和RRKM理论，通过求解500-2500 K温度范围内的主方程，评估了1 atm处的相应速率系数。计算得出的分支比表明，涉及CH2的途径在PAH生长方面具有竞争性。

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