大气中苯并[a]蒽与羟基自由基的气相反应：产物、氧化机理及动力学
Gas-phase reaction of benzo[a]anthracene with hydroxyl radical in the atmosphere: products, oxidation mechanism, and kinetics.
作者信息
Dang Juan, Zhang Qingzhu
机构信息
Key Laboratory of Western China's Environmental Systems of the Ministry of Education, Key Laboratory of Environmental Pollution Prediction and Control of Gansu Province, College of Earth and Environmental Sciences, Lanzhou University, Lanzhou, 730000, China.
Environment Research Institute, Shandong University, Jinan, 250100, China.
出版信息
J Mol Model. 2018 Oct 23;24(11):320. doi: 10.1007/s00894-018-3862-x.
Polycyclic aromatic hydrocarbons (PAHs) have induced large-scale and long-term environmental contamination due to heavy emissions, toxicity, and persistence. The investigation of the ultimate sink of PAHs in the atmosphere is very important. In this work, using quantum chemistry methods, the reaction mechanism of hydroxyl radical-initiated oxidation of benzo[a]anthracene (BaA) in the atmosphere was studied. The products resulted from the gas-phase reaction of BaA with hydroxyl radical include benzo[a]anthracenols, dialdehydes, ketones, epoxides, etc. Applying Rice-Ramsperger-Kassel-Marcus (RRKM) theory, the overall rate constant for reactions of •OH addition to BaA was estimated to be 4.82 × 10 cm molecule s at 298 K and 1 atm. The lifetime of BaA in the atmosphere with respect to hydroxyl radical was calculated to be 5.92 h.
多环芳烃（PAHs）由于大量排放、毒性和持久性，已造成大规模和长期的环境污染。研究PAHs在大气中的最终归宿非常重要。在这项工作中，采用量子化学方法，研究了大气中羟基自由基引发的苯并[a]蒽（BaA）氧化反应机理。BaA与羟基自由基气相反应的产物包括苯并[a]蒽醇、二醛、酮、环氧化物等。应用赖斯-拉姆齐格-卡塞尔-马库斯（RRKM）理论，在298 K和1 atm下，羟基自由基加成到BaA反应的总速率常数估计为4.82×10 cm³分子⁻¹ s⁻¹。计算得出BaA在大气中相对于羟基自由基的寿命为5.92小时。
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