| Mechanism and kinetics study on the OH-initiated oxidation of organophosphorus pesticide trichlorfon in atmosphere | |
| Department | 固体润滑国家重点实验室 |
| Bao Y(包圆)1; Zhang CX(张晨熙)1; Yang WB(杨文波)1; Hu JT(胡敬田)1; Sun XM(孙孝敏)1,2; Sun XM(孙孝敏) | |
| 2012 | |
| Source Publication | Science of the Total Environment
 |
| ISSN | 0048-9697 |
| Volume | 419Pages:144-150 |
| Abstract | Trichlorfon [O,O-dimethyl-(2,2,2-trichloro-1-hydroxy-ethyl) phosphonate] (TCF) is a kind of widely used organophosphorus pesticides. In this paper, the mechanism and possible oxidation products for the OH-initiated reactions of TCF are studied at the MPWB1K/6–311 + G(3df,2p)//MPWB1K/6–31 + G(d,p) level. The study shows that H abstraction reaction from the CH3 group and the CH group as well as OH addition reaction to the P atom are energetically favorable for the reactions of TCF and the main products are (CH3O)2POOH (P1), CCl3CHOHPOOH(OCH3) (P2), CH3OPO2 (P3), CCl3COPO(OCH3)2 (P6) and HCHO. On the basis of the quantum chemical information, the kinetic calculation is performed and the rate constants are calculated over a temperature range of 200–800 K using the transition state theory and canonical variational transition state theory with small-curvature tunneling effect. The Arrhenius formulas of rate constants with the temperature are fitted and the lifetimes of the reaction species in the troposphere are estimated according to the rate constants, which can provide helpful information for the model simulation study. |
| Keyword | Trichlorfon Oh Radical Atmospheric Oxidation Reaction Mechanism Quantum Chemical Calculation |
| Subject Area | 材料科学与物理化学 |
| DOI | 10.1016/j.scitotenv.2012.01.004 |
| Funding Organization | National Natural Science Foundation of China (Nos. 20903062;20977059;21177076;20873074;20737001);Natural Science Foundation of Shandong Province (No. Q2008B07);Independent Innovation Foundation of Shandong University (No.2010TS064);Open Project from State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-EnvironmentalSciences, Chinese Academy of Sciences (No. KF2009-10) |
| Indexed By | SCI |
| If | 3.258 |
| Language | 英语 |
| compositor | 第二作者单位 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.licp.cn/handle/362003/3454 |
| Collection | 固体润滑国家重点实验室（LSL） |
| Corresponding Author | Sun XM(孙孝敏) |
| Affiliation | 1.Shandong Univ, Environm Res Inst, Jinan 250100, Peoples R China 2.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Peoples R China |
| Recommended Citation GB/T 7714 | Bao Y,Zhang CX,Yang WB,et al. Mechanism and kinetics study on the OH-initiated oxidation of organophosphorus pesticide trichlorfon in atmosphere[J]. Science of the Total Environment,2012,419:144-150. |
| APA | Bao Y,Zhang CX,Yang WB,Hu JT,Sun XM,&孙孝敏.(2012).Mechanism and kinetics study on the OH-initiated oxidation of organophosphorus pesticide trichlorfon in atmosphere.Science of the Total Environment,419,144-150. |
| MLA | Bao Y,et al."Mechanism and kinetics study on the OH-initiated oxidation of organophosphorus pesticide trichlorfon in atmosphere".Science of the Total Environment 419(2012):144-150. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| 144-150.PDF（1030KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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