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Sci Total Environ

Title:		Understanding the role of Cl and NO(3) radicals in initiating atmospheric oxidation of fluorene: A mechanistic and kinetic study
Author(s):		Ding Z; Yi Y; Wang W; Zhang Q;
Address:		"Environment Research Institute, Shandong University Qingdao, 266237, PR China. Environment Research Institute, Shandong University Qingdao, 266237, PR China. Electronic address: zqz@sdu.edu.cn"
Journal Title:		Sci Total Environ
Year:		2020
Volume:		20200123
Issue:
Page Number:		136905 -
DOI:		10.1016/j.scitotenv.2020.136905
ISSN/ISBN:		1879-1026 (Electronic) 0048-9697 (Linking)
Abstract:		"The photooxidation of volatile organic compounds (VOCs) initiated by Cl and NO(3) radicals has been investigated for decades to assess the atmospheric fates of pollutants. Gas-phase fluorene is one of the most abundant polycyclic aromatic hydrocarbons (PAHs) that can be oxidized by activated radicals. In this study, we used quantum chemical calculation to study the atmospheric degradation of fluorene initiated by Cl and NO(3) radicals. The results showed that the Cl radical initiated reaction of fluorene mainly produces 9-fluorene radical that has significant potential to form secondary pollutants with more persistent toxic properties. The NO(3) radical initiated reaction of fluorene leads to the formation of oxygenated PAHs (OPAHs) and nitrated PAHs (NPAHs) including nitrooxyfluorene, nitrooxyfluorenone and 1,4-fluorenequinone. The rate constants and branch ratios of elementary reactions were determined based on Rice-Ramsperger-Kassel-Marcus (RRKM) theory. The atmospheric lifetime of fluorene determined by NO(3) radical is deduced to be 1.52 days according to the calculated overall rate constant, 1.52 x 10(-)(14) cm(3) molecule(-)(1) s(-)(1). The derivatives produced from the atmospheric degradation of fluorene initiated by Cl and NO(3) radicals increase the environmental risks of fluroene. Combined with previous experimental and theoretical findings, this work can help to clarify the atmospheric fate and assess the environmental risks of fluorene"
Keywords:		Cl radical Fluorene NO(3) radical Rate constant Reaction mechanism;
Notes:		"PubMed-not-MEDLINEDing, Zhezheng Yi, Yayi Wang, Wenxing Zhang, Qingzhu eng Netherlands 2020/02/12 Sci Total Environ. 2020 May 10; 716:136905. doi: 10.1016/j.scitotenv.2020.136905. Epub 2020 Jan 23"