title: The Atmospheric Oxidation Mechanism of Benzyl Alcohol Initiated by OH Radicals: The Addition Channels.
abstract: 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 CH2 group (25 %) and addition to the ipso (60 %) and ortho (15 %) positions of the aromatic ring. The BA-OH adducts react further with O2 via the bicyclic radical intermediates-the same way as for benzene-forming mainly 3-hydroxy-2-oxopropanal and butenedial. If NOx is low, the bicyclic peroxy radicals undergo intramolecular H-migration, forming products containing OH, OOH, and CH2 OH/CHO functional groups, and contribute to secondary organic aerosol (SOA) formation.
authors.affiliation: School of Chemistry & Chemical Engineering, South China University of Technology, 381 Wushan Road, Guangzhou, 510640 (China). wanglm@scut.edu.cn.|Guangdong Provincial Key Laboratory of Atmospheric Environment and Pollution Control, South China University of Technology, 381 Wushan Road, Guangzhou, 510640 (China). wanglm@scut.edu.cn.
authors.forename: Liming
authors.initials: L
authors.lastname: Wang
keywords: OH radical; atmosphere; benzyl alcohol; intramolecular H-migration; oxidation mechanism