| Theoretical study on the OH-initiated atmospheric reaction of 1,1,1-trichloro-2,2-bis(4-chlorophenyl) ethane (DDT) | |
| Department | 固体润滑国家重点实验室 |
| Bai, Jing1; Yang, Wenbo1; Zhang, Chenxi1; Zhao, Yuyang1; Gong, Chen1; Sun XM(孙孝敏)1,2; Zhang, Qingzhu1; Wang, Wenxing1; Sun, Xiaomin | |
| 2013 | |
| Source Publication | Atmospheric Environment
 |
| ISSN | 1352-2310 |
| Volume | 67Pages:177-183 |
| Abstract | p,p'-DDT is a member of the widely used organochlorine pesticides. In this paper, the mechanism for the OH-initiated reaction of p,p'-DDT is studied at the MPWB1K/6-311 + G(3df,2p)//MPWB1K/6-31 + G(d,p) level. The OH addition reaction to the C2 atom and H abstraction reaction from alkyl are energetically favorable pathways in OH-initiated reactions of DDT. On the basis of the quantum chemical information, the Rice-Ramsperger-Kassel-Marcus (RRKM) theory is used to calculate the rate constants over the temperature range of 200-800 K. The OH addition reaction is dominant according to the branching ratio, and the atmospheric lifetime of p,p'-DDT is 7.9 days. This work provides a comprehensive understanding of the OH-initiated atmospheric degradation of p,p'-DDT which is helpful for experiments and risk assessment. |
| Keyword | Oh Radical p Chemical Mechanism And Kinetic Property p '-ddt Rate Constants Atmospheric Lifetime |
| Subject Area | 材料科学与物理化学 |
| DOI | 10.1016/j.atmosenv.2012.11.003 |
| Funding Organization | the National Natural Science Foundation of China (Nos. 21277082;20977059;20903062);Independent Innovation Foundation of Shandong University (IIFSDU, 2010TS064);Open Project from State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, CAS (No. KF2009-10) |
| Indexed By | SCI |
| If | 3.062 |
| Language | 英语 |
| compositor | 第二作者单位 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.licp.cn/handle/362003/18223 |
| Collection | 固体润滑国家重点实验室（LSL） |
| Corresponding Author | Sun, Xiaomin |
| 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 | Bai, Jing,Yang, Wenbo,Zhang, Chenxi,et al. Theoretical study on the OH-initiated atmospheric reaction of 1,1,1-trichloro-2,2-bis(4-chlorophenyl) ethane (DDT)[J]. Atmospheric Environment,2013,67:177-183. |
| APA | Bai, Jing.,Yang, Wenbo.,Zhang, Chenxi.,Zhao, Yuyang.,Gong, Chen.,...&Sun, Xiaomin.(2013).Theoretical study on the OH-initiated atmospheric reaction of 1,1,1-trichloro-2,2-bis(4-chlorophenyl) ethane (DDT).Atmospheric Environment,67,177-183. |
| MLA | Bai, Jing,et al."Theoretical study on the OH-initiated atmospheric reaction of 1,1,1-trichloro-2,2-bis(4-chlorophenyl) ethane (DDT)".Atmospheric Environment 67(2013):177-183. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| LZ01027697.pdf（422KB） | 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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