Theoretical investigation on the mechanisms and kinetics of OH-initiated photooxidation of dimethyl phthalate (DMP) in atmosphere
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...
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| Veröffentlicht in: | Chemosphere (Oxford) 2014, Vol.95, p.50-57 |
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| creator | Han, Dandan Li, Jing Cao, Haijie He, Maoxia Hu, Jingtian Yao, Side |
| description | 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 1.18×10(-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. |
| doi_str_mv | 10.1016/j.chemosphere.2013.07.087 |
| format | Article |
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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 1.18×10(-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.</description><identifier>ISSN: 0045-6535</identifier><identifier>EISSN: 1879-1298</identifier><identifier>DOI: 10.1016/j.chemosphere.2013.07.087</identifier><identifier>PMID: 24011893</identifier><identifier>CODEN: CMSHAF</identifier><language>eng</language><publisher>Kidlington: Elsevier</publisher><subject>Air Pollutants - analysis ; Air Pollutants - chemistry ; Applied sciences ; Atmosphere - chemistry ; Atmospheric pollution ; Exact sciences and technology ; Hydroxyl Radical - chemistry ; Kinetics ; Models, Chemical ; Oxidation-Reduction ; Photochemical Processes ; Phthalic Acids - analysis ; Phthalic Acids - chemistry ; Pollutants physicochemistry study: properties, effects, reactions, transport and distribution ; Pollution ; Temperature</subject><ispartof>Chemosphere (Oxford), 2014, Vol.95, p.50-57</ispartof><rights>2015 INIST-CNRS</rights><rights>Copyright © 2013 Elsevier Ltd. All rights reserved.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c347t-755391187f584d4dff4171b89dfd4bc4ad7983e8a00eb4a5f953a0e1552049a83</citedby><cites>FETCH-LOGICAL-c347t-755391187f584d4dff4171b89dfd4bc4ad7983e8a00eb4a5f953a0e1552049a83</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,4010,27900,27901,27902</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=27998801$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/24011893$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Han, Dandan</creatorcontrib><creatorcontrib>Li, Jing</creatorcontrib><creatorcontrib>Cao, Haijie</creatorcontrib><creatorcontrib>He, Maoxia</creatorcontrib><creatorcontrib>Hu, Jingtian</creatorcontrib><creatorcontrib>Yao, Side</creatorcontrib><title>Theoretical investigation on the mechanisms and kinetics of OH-initiated photooxidation of dimethyl phthalate (DMP) in atmosphere</title><title>Chemosphere (Oxford)</title><addtitle>Chemosphere</addtitle><description>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 1.18×10(-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.</description><subject>Air Pollutants - analysis</subject><subject>Air Pollutants - chemistry</subject><subject>Applied sciences</subject><subject>Atmosphere - chemistry</subject><subject>Atmospheric pollution</subject><subject>Exact sciences and technology</subject><subject>Hydroxyl Radical - chemistry</subject><subject>Kinetics</subject><subject>Models, Chemical</subject><subject>Oxidation-Reduction</subject><subject>Photochemical Processes</subject><subject>Phthalic Acids - analysis</subject><subject>Phthalic Acids - chemistry</subject><subject>Pollutants physicochemistry study: properties, effects, reactions, transport and distribution</subject><subject>Pollution</subject><subject>Temperature</subject><issn>0045-6535</issn><issn>1879-1298</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNpNkU9P3DAQxa0KBFvKV6jcAxI9JNgbG9tHtP1DJRAc6NmajcfESxIvsReVI98cr1jaSiP5ML_3ZjyPkC-c1Zzx87NV3XY4xLTucMJ6znhTM1UzrT6QGdfKVHxu9B6ZMSZkdS4beUg-prRirIilOSCHc8E416aZkZe7DuOEObTQ0zA-YcrhHnKIIy2VO6QDth2MIQ2JwujoQxi3dKLR05vLKowhB8jo6LqLOcY_we3UnrowYO6e-9LKHfSFoqffrm-_ljkU8vv-n8i-hz7h8e49Ir9_fL9bXFZXNz9_LS6uqrYRKldKysaUpZWXWjjhvBdc8aU2zjuxbAU4ZXSDGhjDpQDpjWyAIZdyzoQB3RyR0zff9RQfN-Wfdgipxb6HEeMmWS6kkcVb8YKaN7SdYkoTeruewgDTs-XMbhOwK_tfAnabgGXKlgSK9vNuzGY5oPurfD95AU52AKRydD_B2Ib0j1PGaF0MXwGvZ5Uj</recordid><startdate>2014</startdate><enddate>2014</enddate><creator>Han, Dandan</creator><creator>Li, Jing</creator><creator>Cao, Haijie</creator><creator>He, Maoxia</creator><creator>Hu, Jingtian</creator><creator>Yao, Side</creator><general>Elsevier</general><scope>IQODW</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>2014</creationdate><title>Theoretical investigation on the mechanisms and kinetics of OH-initiated photooxidation of dimethyl phthalate (DMP) in atmosphere</title><author>Han, Dandan ; Li, Jing ; Cao, Haijie ; He, Maoxia ; Hu, Jingtian ; Yao, Side</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c347t-755391187f584d4dff4171b89dfd4bc4ad7983e8a00eb4a5f953a0e1552049a83</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Air Pollutants - analysis</topic><topic>Air Pollutants - chemistry</topic><topic>Applied sciences</topic><topic>Atmosphere - chemistry</topic><topic>Atmospheric pollution</topic><topic>Exact sciences and technology</topic><topic>Hydroxyl Radical - chemistry</topic><topic>Kinetics</topic><topic>Models, Chemical</topic><topic>Oxidation-Reduction</topic><topic>Photochemical Processes</topic><topic>Phthalic Acids - analysis</topic><topic>Phthalic Acids - chemistry</topic><topic>Pollutants physicochemistry study: properties, effects, reactions, transport and distribution</topic><topic>Pollution</topic><topic>Temperature</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Han, Dandan</creatorcontrib><creatorcontrib>Li, Jing</creatorcontrib><creatorcontrib>Cao, Haijie</creatorcontrib><creatorcontrib>He, Maoxia</creatorcontrib><creatorcontrib>Hu, Jingtian</creatorcontrib><creatorcontrib>Yao, Side</creatorcontrib><collection>Pascal-Francis</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Chemosphere (Oxford)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Han, Dandan</au><au>Li, Jing</au><au>Cao, Haijie</au><au>He, Maoxia</au><au>Hu, Jingtian</au><au>Yao, Side</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical investigation on the mechanisms and kinetics of OH-initiated photooxidation of dimethyl phthalate (DMP) in atmosphere</atitle><jtitle>Chemosphere (Oxford)</jtitle><addtitle>Chemosphere</addtitle><date>2014</date><risdate>2014</risdate><volume>95</volume><spage>50</spage><epage>57</epage><pages>50-57</pages><issn>0045-6535</issn><eissn>1879-1298</eissn><coden>CMSHAF</coden><abstract>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 1.18×10(-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.</abstract><cop>Kidlington</cop><pub>Elsevier</pub><pmid>24011893</pmid><doi>10.1016/j.chemosphere.2013.07.087</doi><tpages>8</tpages></addata></record> |
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| subjects | Air Pollutants - analysis Air Pollutants - chemistry Applied sciences Atmosphere - chemistry Atmospheric pollution Exact sciences and technology Hydroxyl Radical - chemistry Kinetics Models, Chemical Oxidation-Reduction Photochemical Processes Phthalic Acids - analysis Phthalic Acids - chemistry Pollutants physicochemistry study: properties, effects, reactions, transport and distribution Pollution Temperature |
| title | Theoretical investigation on the mechanisms and kinetics of OH-initiated photooxidation of dimethyl phthalate (DMP) in atmosphere |
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