Mechanism of OH-initiated atmospheric oxidation of diethyl phthalate

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	Mechanism of OH-initiated atmospheric oxidation of diethyl phthalate
	Bao Y(包圆) ; Sun XY(孙晓燕) ; Sun XM(孙孝敏) ; Hu JT(胡敬田)
刊名	Can. J. Chem.
	2011
卷号	89 页码:1419-1427
关键词	diethyl phthalate OH radicals atmospheric oxidation reaction mechanism quantum calculation oxidation degradation
ISSN号	0008-4042
通讯作者	胡敬田
中文摘要	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.
学科主题	材料科学与物理化学
收录类别	SCI
资助信息	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)
语种	英语
WOS记录号	WOS:000297025000014
公开日期	2012-09-24
内容类型	期刊论文
源URL	[http://210.77.64.217/handle/362003/692]
专题	兰州化学物理研究所_固体润滑国家重点实验室
推荐引用方式 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.