Journal of Molecular Modeling

, 24:320 | Cite as

Gas-phase reaction of benzo[a]anthracene with hydroxyl radical in the atmosphere: products, oxidation mechanism, and kinetics

  • Juan DangEmail author
  • Qingzhu ZhangEmail author
Original Paper


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 × 10−11 cm3 molecule−1 s−1 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.


Benzo[a]anthracene Hydroxyl radical Oxidation mechanism Degradation products Rate constants 



Hong Kong Scholars Program (project No. XJ2017015)" and the Central Universities Fundamental Research Funds (project No. lzujbky-2018-44) for providing the financial support.

Supplementary material

894_2018_3862_MOESM1_ESM.docx (2.6 mb)
ESM 1 (DOCX 2691 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.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 SciencesLanzhou UniversityLanzhouChina
  2. 2.Environment Research InstituteShandong UniversityJinanChina

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