Theoretical study on the OH-initiated atmospheric reaction of 1,1,1-trichloro-2,2-bis(4-chlorophenyl) ethane (DDT)

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	Theoretical study on the OH-initiated atmospheric reaction of 1,1,1-trichloro-2,2-bis(4-chlorophenyl) ethane (DDT)
	Bai, Jing 1; Yang, Wenbo 1; Zhang, Chenxi 1; Zhao, Yuyang 1; Gong, Chen 1; Sun XM(孙孝敏)1,2; Zhang, Qingzhu 1; Wang, Wenxing 1
刊名	Atmospheric Environment
	2013
卷号	67 页码:177-183
关键词	p,p '-DDT OH radical Chemical mechanism and kinetic property Rate constants Atmospheric lifetime
ISSN号	1352-2310
通讯作者	Sun, Xiaomin
英文摘要	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.
学科主题	材料科学与物理化学
收录类别	SCI
资助信息	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)
语种	英语
WOS记录号	WOS:000315173300021
内容类型	期刊论文
源URL	[http://210.77.64.217/handle/362003/18223]
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	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.,...&Wang, Wenxing.(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.