| Mechanism of OH-initiated atmospheric oxidation of diethyl phthalate | |
| Department | 固体润滑国家重点实验室 |
| Bao Y(包圆); Sun XY(孙晓燕); Sun XM(孙孝敏); Hu JT(胡敬田) | |
| 2011 | |
| Source Publication | Can. J. Chem.
 |
| ISSN | 0008-4042 |
| Volume | 89Pages:1419-1427 |
| Abstract | Diethyl phthalate (1,2-benzenedicarboxylic acid diethyl ester, DEP) is one of a group of widely used plasticizers, which can lead to serious environmental problems. Because of manufacturing and application, DEP can be released into the atmosphere where it can undergo transport and chemical transformation. To assess the atmospheric behavior of pollutants, it is critical to know their atmospheric reactions. In this paper, the reaction mechanism and possible oxidation products for the OH-initiated atmospheric reaction of DEP were theoretically investigated by using the density functional theory (DFT) method. The geometries and frequencies of the reactants, intermediates, transition states, and products were calculated at the MPWB1K/6–31+G(d,p) level, and the energetic parameters were further refined by the MPWB1K/6–311+G(3df,2p) method. The present study shows that H ions from the CH3 and CH2 groups, as well as OH addition to the benzene ring, are energetically favorable reaction pathways for the reaction of DEP with OH radicals. Detailed degradation products are provided. |
| Keyword | Diethyl Phthalate Oh Radicals Atmospheric Oxidation Reaction Mechanism Quantum Calculation Oxidation Degradation |
| Subject Area | 材料科学与物理化学 |
| Funding Organization | the National Nature Science Foundation of China (Nos. 20977059;20903062;20737001);the Natural Science Foundation of Shandong Province (NO.Q2008B07);the Independent Innovation Foundation of Shandong University (IIFSDU;Nos. 2009JC016;2010TS064);the Open Project from the State Key Laboratory of Environmental Chemistry and Ecotoxicology,Research Center for Eco-Environmental Sciences,Chinese Academy of Sciences (NO.KF2009-10) |
| Indexed By | SCI |
| Language | 英语 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.licp.cn/handle/362003/692 |
| Collection | 固体润滑国家重点实验室（LSL） |
| Corresponding Author | Hu JT(胡敬田) |
| Recommended Citation GB/T 7714 | Bao Y,Sun XY,Sun XM,et al. Mechanism of OH-initiated atmospheric oxidation of diethyl phthalate[J]. Can. J. Chem.,2011,89:1419-1427. |
| APA | 包圆,孙晓燕,孙孝敏,&胡敬田.(2011).Mechanism of OH-initiated atmospheric oxidation of diethyl phthalate.Can. J. Chem.,89,1419-1427. |
| MLA | 包圆,et al."Mechanism of OH-initiated atmospheric oxidation of diethyl phthalate".Can. J. Chem. 89(2011):1419-1427. |
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| 20111419-1427.PDF（161KB） | 开放获取 | License | View Application Full Text | |||
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