Mechanism and kinetics study on the OH-initiated oxidation of organophosphorus pesticide trichlorfon in atmosphere
文献类型：期刊论文
| 作者 | 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 |
| 刊名 | Science of the Total Environment
 |
| 出版日期 | 2012 |
| 卷号 | 419页码:144-150 |
| 关键词 | Trichlorfon OH radical Atmospheric oxidation Reaction mechanism Quantum chemical calculation |
| ISSN号 | 0048-9697 |
| 通讯作者 | 孙孝敏 |
| 英文摘要 | 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. |
| 学科主题 | 材料科学与物理化学 |
| 收录类别 | SCI |
| 资助信息 | 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) |
| 语种 | 英语 |
| WOS记录号 | WOS:000301634600018 |
| 公开日期 | 2013-07-12 |
| 源URL | [http://210.77.64.217/handle/362003/3454]  |
| 专题 | 兰州化学物理研究所_固体润滑国家重点实验室 |
| 作者单位 | 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 |
| 推荐引用方式 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.(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. |
入库方式： OAI收割
来源：兰州化学物理研究所
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