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Atmospheric oxidation of 4‐( 2‐methoxyethyl ) phenol initiated by OH radical in the presence of O 2 and NO x : A mechanistic and kinetic study
Author(s) -
Yao Junfang,
Sun Yanan,
Tang Yizhen,
Zhang Yunju,
Wu Wenzhong,
Sun Jingyu
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26650
Subject(s) - ketene , chemistry , phenol , density functional theory , kinetics , transition state , reaction mechanism , reaction rate constant , transition state theory , gas phase , molecule , photochemistry , medicinal chemistry , computational chemistry , organic chemistry , catalysis , physics , quantum mechanics
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 O 2 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 cm 3 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.