Computational Study on the Reaction of β-Hydroxyethylperoxy Radical with HO2 and Effects of Water Vapor.
Computational Study on the Reaction of β-Hydroxyethylperoxy Radical with HO2 and Effects of Water Vapor.
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DOI：
10.1021/acs.jpca.1c09009
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发表时间：
2022-04
期刊：
影响因子：
--
通讯作者：
Jun Yu Li;Lingyu Wang;Liming Wang
中科院分区：
文献类型：
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作者：
Jun Yu Li;Lingyu Wang;Liming Wang
用量子化学和动力学计算方法研究了β-羟乙基过氧自由基（β-HEP）与HO 2在有水和无水条件下的反应。在有水和无水条件下，反应的主要产物均为HOCH_2CH_2 OOH和~ 3 O_2，其它反应通道均可以忽略不计。反应的速率系数遵循负的温度依赖性。与饱和水蒸气反应的准二级速率系数小2-4个数量级，表明水在该反应中的贡献可以忽略不计。这可能也是真实的其他过氧自由基（除了HO 2），表明水的反应速率系数的增强的大部分以前的结果可能高估了水的影响。
The reaction of β-hydroxyethylperoxy radical (β-HEP) and HO2 with and without water was studied using quantum chemistry and kinetic calculations. The main products are HOCH2CH2OOH and 3O2 for the reaction with and without water, while all other reaction channels can be neglected. The rate coefficients of the reaction follow negative temperature dependence. The pseudo-second-order rate coefficients are 2-4 orders of magnitude smaller for the reaction with saturated water vapor, indicating the negligible contribution of water in this reaction. This is probably also true for other peroxy radicals (except for HO2), indicating that a large part of previous results on the water enhancement of reaction rate coefficients might have overestimated the influence of water.