Atmospheric oxidation of 4-(2-methoxyethyl) phenol initiated by OH radical in the presence of O2 and NOx: A mechanistic and kinetic study,International Journal of Quantum Chemistry

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Atmospheric oxidation of 4-(2-methoxyethyl) phenol initiated by OH radical in the presence of O2 and NOx: A mechanistic and kinetic study
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2021-03-03 , DOI: 10.1002/qua.26650
Junfang Yao ₁ , Yanan Sun ₁ , Yizhen Tang ₂ , Yunju Zhang ₃ , Wenzhong Wu ₄ , Jingyu Sun ₁

Affiliation

4-(2-Methoxyethyl) phenol (MEP) plays an important role in the formation of secondary organic aerosols (SOA). The gas-phase mechanism and kinetics of MEP with OH reaction are studied by the density functional theory (DFT). The initial reactions of MEP with OH radical produce two different channels: OH addition and H abstraction. Subsequent reaction schemes of the main intermediates are investigated by using M06-2X/6-311++G(3df,2p)//M06-2X/6-311+G(d,p) level. Ketene, diketones and nitrophenol compounds are demonstrated to be the dominant oxidation products in the presence of high O₂ and NO_x. The total and individual rate constants are calculated by using the traditional transition state theory (TST) at 298K and 1atm. The calculated value of 5.62×10⁻¹¹ cm³ molecule⁻¹ s⁻¹ is close to experimental data of similar systems. The lifetime of MEP is estimated to be 4.94 hours. These results provide a comprehensive explanation for atmospheric oxidation pathways of MEP.

中文翻译：

在O2和NOx存在下由OH自由基引发的4-（2-甲氧基乙基）苯酚的大气氧化：机理和动力学研究

4-（2-甲氧基乙基）苯酚（MEP）在形成次要有机气溶胶（SOA）中起着重要作用。通过密度泛函理论（DFT）研究了MEP与OH反应的气相机理和动力学。MEP与OH自由基的初始反应产生两个不同的通道：OH加成和H提取。通过使用M06-2X / 6-311 ++ G（3df，2p）// M06-2X / 6-311 + G（d，p）来研究主要中间体的后续反应方案。事实证明，在高O ₂和NO _x的存在下，酮，二酮和硝基苯酚化合物是主要的氧化产物。总速率速率常数和单个速率常数是通过使用传统的过渡状态理论（TST）在298K和1atm下计算得出的。计算值5.62×10 ^-11 cm³分子^-1 s ^-1接近相似系统的实验数据。MEP的寿命估计为4.94小时。这些结果为MEP的大气氧化途径提供了全面的解释。

更新日期：2021-03-03

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