Mechanism of OH-initiated atmospheric photooxidation of the organophosphorus insecticide (C2H5O)3PS |
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| Authors: | Qin Zhou Xiangyan Shi Fei Xu Qingzhu Zhang Maoxia He Wenxing Wang |
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| Institution: | 1. State Key Laboratory of Marine Environmental Science, Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, College of the Environment and Ecology, Xiamen University, Xiamen 361102, China;2. College of Biological and Environmental Engineering, Zhejiang University of Technology, Hangzhou 310032, China;3. Department of Environmental Sciences, University of California, Riverside, CA 92521, USA;1. Department of Chemistry and Chemistry Institute of Functional Materials, Pusan National University, Pusan 609-735, Republic of Korea;2. Department of Chemistry, Chonbuk National University, Jeonju 561-756, Republic of Korea;1. Institute of Materials for Energy and Environment, Qingdao University, Qingdao 266071, PR China;2. School of Materials Science and Engineering, Qingdao University, Qingdao 266071, PR China;3. Colloge of physics, Qingdao University, Qingdao 266071, PR China;4. State Key Laboratory Breeding Base of New Fiber Materials and Modern Textile, Qingdao University, Qingdao 266071, PR China;5. Enviromnent Research Institute, Shandong University, Jinan 250100, PR China;1. Environment Research Institute, Shandong University, Jinan, 250100, PR China;2. School of Environment Science and Engineering, Shandong University, Jinan, 250100, PR China |
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| Abstract: | O,O,O-triethyl phosphorothioate ((C2H5O)3PS, TEPT) is a widely used organophosphorus insecticide. TEPT may be released into the atmosphere where it can undergo transport and chemical transformations, which include reactions with OH radicals, NO3 radicals and O3. The mechanism of the atmospheric reactions of TEPT has not been fully understood due to the short-lifetime of its oxidized radical intermediates, and the extreme difficulty in detection of these species experimentally. In this work, we carried out molecular orbital theory calculations for the OH radical-initiated atmospheric photooxidation of TEPT. The profile of the potential energy surface was constructed, and the possible channels involved in the reaction are discussed. The theoretical study shows that OH addition to the P S bond and H abstractions from the CH3CH2O moiety are energetically favorable reaction pathways. The dominant products TEP and SO2 arise from the secondary reactions, the reactions of OH-TEPT adducts with O2. The experimentally uncertain dominant product with molecular weight 170 is mostly due to (C2H5O)2P(S)OH and not (C2H5O)2P(O)SH. |
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