| Atmospheric degradation of 2,3,7,8-tetrachlorinated dibenzo-p-dioxins in the presence of NO3 at night | |
| Department | 固体润滑国家重点实验室 |
| 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, Jianghua3; Sun XM(孙孝敏) | |
| 2013 | |
| Source Publication | Canadian Journal of Chemistry
 |
| ISSN | 0008-4042 |
| Volume | 91Issue:6Pages:398-405 |
| Abstract | 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. |
| Keyword | ≥no3 Radical 2 Atmosphere Reaction Mechanism 3 Rate Constant 7 8-tecdd |
| Subject Area | 材料科学与物理化学 |
| DOI | 10.1139/cjc-2012-0443 |
| Funding Organization | 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) |
| Indexed By | SCI |
| If | 1.013 |
| Language | 英语 |
| compositor | 第二作者单位 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.licp.cn/handle/362003/12380 |
| 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 3.Shandong Univ, Sch Management, Jinan 250100, Peoples R China |
| Recommended Citation 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,&孙孝敏.(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. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| LZ01027411.pdf（4790KB） | 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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