Theoretical investigation on the mechanisms and kinetics of OH-initiated photooxidation of dimethyl phthalate (DMP) in atmosphere

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	Theoretical investigation on the mechanisms and kinetics of OH-initiated photooxidation of dimethyl phthalate (DMP) in atmosphere
	Han, DD ; Li, J ; Cao, HJ ; He, MX ; Hu, JT ; Yao, SD
刊名	CHEMOSPHERE
	2014
卷号	95 页码:50—57
关键词	HYDROXYL RADICAL REACTIONS REACTION-PATH DYNAMICS AB-INITIO ORGANIC-COMPOUNDS ESTERS CONTAMINATION PLASTICIZERS DEGRADATION HALOETHANES REACTIVITY
ISSN号	0045-6535
通讯作者	hemaox@sdu.edu.cn
英文摘要	The atmospheric OH-initiated degradation mechanisms of dimethy phthalate (DMP) are analyzed at the MPWB1K/6-311++G(3df,2p)//MPWB1K/6-31+G(d,p) level of theory. The principal products detected experimentally are confirmed by this study while several major intermediates are reported for the first time. Additionally, the pathway scheme of hydroxylation reaction of DMP is proposed. The results about initial steps indicate that hydroxyl radical is most likely to be added to the ortho-carbon atom among additional reactions, while H atoms in methyl group are the most favorable to be abstracted by the OH radical. The rate constants of the elementary reactions over the temperature of 200-400 K were deduced using RRKM theory. The overall rate constant of the title reaction is 1.18 x 10(-12) cm(3) molecule(-1) s(-1) at 298 K and 760 Torr while H abstraction reactions predominate. According to the rate constants given at different temperatures, the Arrhenius equation is fitted. The atmospheric half life of DMP with respect to OH is estimated to be 6.8 days. (C) 2013 Elsevier Ltd. All rights reserved.
收录类别	SCI
语种	英语
WOS记录号	WOS:000328868400008
公开日期	2015-03-13
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/14502]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Han, DD,Li, J,Cao, HJ,et al. Theoretical investigation on the mechanisms and kinetics of OH-initiated photooxidation of dimethyl phthalate (DMP) in atmosphere[J]. CHEMOSPHERE,2014,95:50—57.
APA	Han, DD,Li, J,Cao, HJ,He, MX,Hu, JT,&Yao, SD.(2014).Theoretical investigation on the mechanisms and kinetics of OH-initiated photooxidation of dimethyl phthalate (DMP) in atmosphere.CHEMOSPHERE,95,50—57.
MLA	Han, DD,et al."Theoretical investigation on the mechanisms and kinetics of OH-initiated photooxidation of dimethyl phthalate (DMP) in atmosphere".CHEMOSPHERE 95(2014):50—57.