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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; hemaox@sdu.edu.cn
2014
Source PublicationCHEMOSPHERE
ISSN0045-6535
Volume95Pages:50—57
AbstractThe 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.
KeywordHydroxyl Radical Reactions Reaction-path Dynamics Ab-initio Organic-compounds Esters Contamination Plasticizers Degradation Haloethanes Reactivity
Indexed BySCI
Language英语
WOS IDWOS:000328868400008
Citation statistics
Cited Times:17[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/14502
Collection中科院上海应用物理研究所2011-2019年
Corresponding Authorhemaox@sdu.edu.cn
Recommended Citation
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.,...&hemaox@sdu.edu.cn.(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.
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