| Title: | Reactivity of aromatic contaminants towards nitrate radical in tropospheric gas and aqueous phase |
| Author(s): | Wei B; Sun J; Mei Q; An Z; Cao H; Han D; Xie J; Zhan J; Zhang Q; Wang W; He M; |
| Address: | "Environment Research Institute, Shandong University, Qingdao, 266237, PR China. Institute of Materials for Energy and Environment, School of Materials Science and Engineering, Qingdao University, Qingdao, 266071, PR China. School of Chemistry and Chemical Engineering, Heze University, Heze, 274015, PR China. School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, 225002, PR China. Key Laboratory for Colloid & Interface Chemistry of Education Ministry, Department of Chemistry, Shandong University, Jinan, 250100, PR China. Environment Research Institute, Shandong University, Qingdao, 266237, PR China. Electronic address: hemaox@sdu.edu.cn" |
| DOI: | 10.1016/j.jhazmat.2020.123396 |
| ISSN/ISBN: | 1873-3336 (Electronic) 0304-3894 (Linking) |
| Abstract: | "Aromatic compounds (ACs) give a substantial contribution to the anthropogenic emissions of volatile organic compounds. Nitrate radicals (NO(3)) are significant oxidants in the lower troposphere during nighttime, with concentrations of (2-20) x 10(8) molecules cm(-3). In this study, the tropospheric gas and liquid phase reactions of ACs with nitrate radical are investigated using theoretical computational methods, which can give a deep insight into the reaction mechanisms and kinetics. Results show that the reactivity of ACs with nitrate radicals decreases as the electron donating characteristics of the functional group on the ACs decrease, as DeltaG( not equal) of the reaction with NO(3) increasing from -1.17 to 17.84 kcal mol(-1). The reaction of NO(3) towards ACs in the aqueous phase is more preferable, with the atmospheric lifetime 0.07-1281 min. An assessment of the aquatic toxicity of ACs and their degradation products indicated that the risk of their degradation products remains and should be given more attention" |
| Keywords: | Electronic characteristics Kinetic Nitrate radical Reaction mechanism Theoretical methods Toxicity; |
| Notes: | "PubMed-not-MEDLINEWei, Bo Sun, Jianfei Mei, Qiong An, Zexiu Cao, Haijie Han, Dandan Xie, Ju Zhan, Jinhua Zhang, Qingzhu Wang, Wenxing He, Maoxia eng Research Support, Non-U.S. Gov't Netherlands 2020/08/09 J Hazard Mater. 2021 Jan 5; 401:123396. doi: 10.1016/j.jhazmat.2020.123396. Epub 2020 Jul 6" |
