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The Atmospheric Oxidation Mechanism of Benzyl Alcohol Initiated by OH Radicals: The Addition Channels
Author(s) -
Wang Liming
Publication year - 2015
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201500012
Subject(s) - radical , chemistry , bicyclic molecule , benzyl alcohol , intramolecular force , photochemistry , reaction mechanism , medicinal chemistry , benzene , adduct , alcohol , ring (chemistry) , organic chemistry , catalysis
Benzyl alcohol (BA) is present in indoor atmospheres, where it reacts with OH radicals and undergoes further oxidation. A theoretical study is carried out to elucidate the reaction mechanism and to identify the main products of the oxidation of BA that is initiated by OH radicals. The reaction is found to proceed by H‐abstraction from the CH 2 group (25 %) and addition to the ipso (60 %) and ortho (15 %) positions of the aromatic ring. The BA–OH adducts react further with O 2 via the bicyclic radical intermediates—the same way as for benzene—forming mainly 3‐hydroxy‐2‐oxopropanal and butenedial. If NO x is low, the bicyclic peroxy radicals undergo intramolecular H‐migration, forming products containing OH, OOH, and CH 2 OH/CHO functional groups, and contribute to secondary organic aerosol (SOA) formation.