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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
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  • Junfang Yao,
  • Yanan Sun,
  • Yizhen Tang,
  • yunju zhang,
  • Wenzhong Wu,
  • Jingyu Sun
Junfang Yao
Hubei Normal University
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Yanan Sun
Hubei Normal University
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Yizhen Tang
Qingdao University of Technology
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yunju zhang
Mianyang Normal University
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Wenzhong Wu
Hubei Normal University
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Jingyu Sun
Hubei Normal University
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Abstract

4-(2-Methoxyethyl) phenol (MEP) is an significant methoxypheolic compound, which has been shown to play an important role in the formation of secondary organic aerosols(SOA). The present work focuses on the gas-phase oxidation mechanism and kinetics of MEP and OH radical by the density functional theory (DFT). Energetically favourable reaction channels and feasible products were identified. The initial reactions of MEP with OH radical have two different channels: OH addition and H abstraction. Subsequent reaction schemes of main intermediates in the presence of O2 and NOx are investigated using quantum chemical methods at M06-2X/6-311++G(3df,2p)//M06-2X/6-311+G(d,p) level. Ketene, Phenyldiketones and nitrophenol compounds are demonstrated to be possible oxidation products. The total rate constant(1.69×10-11 cm3 molecule-1 s-1) and individual rate constant are calculated using the traditional transition state (TST) theory at 298K and 1atm. The lifetime of MEP is estimated to be 16.4 hours, which provides a comprehensive explanation for atmospheric oxidation pathway of MEP and shows MEP would be removed by OH radical in the atmosphere.

Peer review status:ACCEPTED

02 Dec 2020Submitted to International Journal of Quantum Chemistry
03 Dec 2020Submission Checks Completed
03 Dec 2020Assigned to Editor
08 Dec 2020Reviewer(s) Assigned
20 Dec 2020Review(s) Completed, Editorial Evaluation Pending
04 Jan 2021Editorial Decision: Revise Major
27 Jan 20211st Revision Received
28 Jan 2021Submission Checks Completed
28 Jan 2021Assigned to Editor
28 Jan 2021Reviewer(s) Assigned
13 Feb 2021Review(s) Completed, Editorial Evaluation Pending
15 Feb 2021Editorial Decision: Accept