Atmospheric degradation of 2,3,7,8-tetrachlorinated dibenzo-p-dioxins in the presence of NO3 at night

CORC > 兰州化学物理研究所 > 中国科学院兰州化学物理研究所 > 固体润滑国家重点实验室

	Atmospheric degradation of 2,3,7,8-tetrachlorinated dibenzo-p-dioxins in the presence of NO3 at night
	Zhao YY(赵宇阳)1; Sun XM(孙孝敏)1,2; Bai J(白静)1; Zhang CX(张晨曦)1; Zhang, Jianghua 3
刊名	Canadian Journal of Chemistry
	2013
卷号	91 期号:6 页码:398-405
关键词	2,3,7,8-TeCDD ≥NO3 radical atmosphere reaction mechanism rate constant
ISSN号	0008-4042
通讯作者	孙孝敏
英文摘要	The density functional theory (DFT) has been applied to studies on the homogeneous gas-phase degradation of 2,3,7,8-tetrachlorinated dibenzo-p-dioxins (2,3,7,8-TeCDD) initiated by the NO3 radical, which is an important atmospheric species at night. The geometrical parameters and vibrational frequencies of all the stationary points were calculated at the MPWB1K/6-31+G (d,p) level. Potential energies were calculated at the MPWB1K/6-311+G (3df,2p) level. Three sites on 2,3,7,8-TeCDD react with the NO₃ radical with different barriers and reaction heats. The addition of NO₃ to the carbon atom on the central C-O ring is the most appropriate pathway and with the lower barriers, and the central ring of polychlorinated dibenzo-p-dioxin is opened in the subsequent reactions. Some other pathways are stressed for the dechlorination mechanism. Canonical variational transition-state theory with small curvature tunneling contribution was used to calculate the rate constants of each elementary reaction over the temperature range of 200-400 K. The Arrhenius equations were fitted to show the relationship between rate constants and temperature.
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 (No. 21277082;20903062;71201093);the Independent Innovation Foundation of Shandong University (No. 2010TS064;2012TS194);the Promotive research fund for excellent young and middle-aged scientists of Shandong Province (Grant No. BS2012HZ009;BS2012SF012);the Open Project from State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Aczdemy of Sciences (No. KF2009-10)
语种	英语
WOS记录号	WOS:000321435000006
内容类型	期刊论文
源URL	[http://210.77.64.217/handle/362003/12380]
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 3.Shandong Univ, Sch Management, Jinan 250100, Peoples R China
推荐引用方式 GB/T 7714	Zhao YY,Sun XM,Bai J,et al. Atmospheric degradation of 2,3,7,8-tetrachlorinated dibenzo-p-dioxins in the presence of NO3 at night[J]. Canadian Journal of Chemistry,2013,91(6):398-405.
APA	Zhao YY,Sun XM,Bai J,Zhang CX,&Zhang, Jianghua.(2013).Atmospheric degradation of 2,3,7,8-tetrachlorinated dibenzo-p-dioxins in the presence of NO3 at night.Canadian Journal of Chemistry,91(6),398-405.
MLA	Zhao YY,et al."Atmospheric degradation of 2,3,7,8-tetrachlorinated dibenzo-p-dioxins in the presence of NO3 at night".Canadian Journal of Chemistry 91.6(2013):398-405.