Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH3SCH•CH3, with 3O2 to CH2SCH(OO•)CH3, American Journal of Physical Chemistry, Science Publishing Group

<!doctype html> <html> <head> <title>Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH3SCH•CH3, with 3O2 to CH2SCH(OO•)CH3, American Journal of Physical Chemistry, Science Publishing Group</title> <meta name="description" content="The quantum Rice-Ramsperger-Kassel (QRRK) theory is used to analyze the reaction between the activated CH<sub>3</sub>S CH•CH<sub>3</sub> and molecular oxygen to account for further reaction and collisional and deactivation. hydroxyl radicals initiate the oxidation of Methyl ethyl sulfide (CH<sub>3</sub>SCH<sub>2</sub>CH<sub>3</sub>) and MES (methylthioethane) under combustion conditions. The CBS-QB3 and G3MP2B3 composite and M062X/6-311+G(2d, p) DFT methods was used to study the thermochemical properties of reactants, products and transition states. These thermochemical properties are used for the calculations for kinetic and thermochemical parameters. Under high pressure and low temperature, isomerization and stabilization of the CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> adduct is of importance. Under atmospheric pressure and at temperatures between above 600 ~ 800 K reactions of the chemically activated peroxy adduct become important relative to stabilization. The reaction between CH<sub>3</sub>SCH•CH<sub>3</sub> and O<sub>2</sub> forms an energized peroxy adduct CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> with a calculated well depth of 30.2 kcal/mol at the CBS-QB3 level of theory. Kinetic parameters are calculated using the thermochemical properties of products, reactants and transition states obtained using under CBS-QB3 method of calculation. At temperature below 500 K, Stabilization of CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> adduct is of importance. Temperature of 500-900 K, is optimal for intramolecular hydrogen shift and the isomerization of CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> adduct. At temperature above 800 K, all of the subsequent reaction paths are of importance. For a reaction to move forward under pressure 1-4 atm, the recommended optimal temperature is between 600-800 K. A new pathway for the CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> adduct is observed, the attachment of peroxyl oxygen radical to sulfur followed by carbon-sulfur bond dissociation and formation of oxygen-sulfur and oxygen-carbon double bonds."> <meta name="Keywords" content="Methyl Ethyl Sulfide, Thermochemistry, Kinetics, Oxidation"> <link rel="stylesheet" href="/js/bootstrap/css/bootstrap.min.css?v=20241122084834"> <meta name="dc.title" content="Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH<sub>3</sub>SCH•CH<sub>3</sub>, with <sup>3</sup>O<sub>2</sub> to CH<sub>2</sub>SCH(OO•)CH<sub>3</sub>"> <meta name="dc.creator" content="Guanghui Song"><meta name="dc.creator" content="Joseph Bozzelli"><meta name="dc.creator" content="Hebah Abdel-Wahab"> <meta name="dc.source" content="American Journal of Physical Chemistry 2021, Volume 10, Page 67"> <meta name="dc.date" content="2021-11-12"> <meta name="dc.identifier" content="10.11648/j.ajpc.20211004.14"> <meta name="dc.publisher" content="Science Publishing Group"> <meta name="dc.rights" content="2021 The Author(s)"> <meta name="dc.copyright" content="2021 The Author(s)"> <meta name="dc.rightsAgent" content="service@sciencepublishinggroup.com"> <meta name="dc.format" content="text/pdf"> <meta name="dc.language" content="En"> <meta name="dc.description" content="The quantum Rice-Ramsperger-Kassel (QRRK) theory is used to analyze the reaction between the activated CH<sub>3</sub>S CH•CH<sub>3</sub> and molecular oxygen to account for further reaction and collisional and deactivation. hydroxyl radicals initiate the oxidation of Methyl ethyl sulfide (CH<sub>3</sub>SCH<sub>2</sub>CH<sub>3</sub>) and MES (methylthioethane) under combustion conditions. The CBS-QB3 and G3MP2B3 composite and M062X/6-311+G(2d, p) DFT methods was used to study the thermochemical properties of reactants, products and transition states. These thermochemical properties are used for the calculations for kinetic and thermochemical parameters. Under high pressure and low temperature, isomerization and stabilization of the CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> adduct is of importance. Under atmospheric pressure and at temperatures between above 600 ~ 800 K reactions of the chemically activated peroxy adduct become important relative to stabilization. The reaction between CH<sub>3</sub>SCH•CH<sub>3</sub> and O<sub>2</sub> forms an energized peroxy adduct CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> with a calculated well depth of 30.2 kcal/mol at the CBS-QB3 level of theory. Kinetic parameters are calculated using the thermochemical properties of products, reactants and transition states obtained using under CBS-QB3 method of calculation. At temperature below 500 K, Stabilization of CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> adduct is of importance. Temperature of 500-900 K, is optimal for intramolecular hydrogen shift and the isomerization of CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> adduct. At temperature above 800 K, all of the subsequent reaction paths are of importance. For a reaction to move forward under pressure 1-4 atm, the recommended optimal temperature is between 600-800 K. A new pathway for the CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> adduct is observed, the attachment of peroxyl oxygen radical to sulfur followed by carbon-sulfur bond dissociation and formation of oxygen-sulfur and oxygen-carbon double bonds."> <meta name="dc.subject" content="Methyl Ethyl Sulfide"><meta name="dc.subject" content="Thermochemistry"><meta name="dc.subject" content="Kinetics"><meta name="dc.subject" content="Oxidation"> <meta name="prism.issn" content="2327-2449"> <meta name="prism.publicationName" content="American Journal of Physical Chemistry"> <meta name="prism.publicationDate" content="2021-11-12"> <meta name="prism.volume" content="10"> <meta name="prism.number" content="4"> <meta name="prism.startingPage" content="67"> <meta name="prism.endingPage" content="80"> <meta name="prism.copyright" content="2021 The Author(s)"> <meta name="prism.rightsAgent" content="service@sciencepublishinggroup.com"> <meta name="prism.url" content="https://www.sciencepg.com/article/10.11648/j.ajpc.20211004.14"> <meta name="prism.doi" content="doi:10.11648/j.ajpc.20211004.14"> <meta name="citation_issn" content="2327-2449"> <meta name="citation_journal_title" content="American Journal of Physical Chemistry"> <meta name="citation_journal_abbrev" content="Am. J. Phys. Chem."> <meta name="citation_publisher" content="Science Publishing Group"> <meta name="citation_title" content="Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH<sub>3</sub>SCH•CH<sub>3</sub>, with <sup>3</sup>O<sub>2</sub> to CH<sub>2</sub>SCH(OO•)CH<sub>3</sub>"> <meta name="citation_publication_date" content="2021/11"> <meta name="citation_online_date" content="2021/11/12"> <meta name="citation_volume" content="10"> <meta name="citation_issue" content="4"> <meta name="citation_firstpage" content="67"> <meta name="citation_lastpage" content="80"> <meta name="citation_fulltext_world_readable" content=""> <meta name="citation_language" content="En"> <meta name="citation_author" content="Guanghui Song"> <meta name="citation_author" content="Joseph Bozzelli"> <meta name="citation_author" content="Hebah Abdel-Wahab"> <meta name="citation_doi" content="doi:10.11648/j.ajpc.20211004.14"> <meta name="citation_id" content="1281134"> <meta name="citation_pdf_url" content="http://article.sciencepg.com/pdf/ajpc.20211004.14"> <meta name="citation_reference" content="K. 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Curran, A comprehensive experimental and detailed chemical kinetic modelling study of 2,5-dimethylfuran pyrolysis and oxidation, Combustion and Flame 160 (2013) 2291-2318."> <meta name="fulltext_pdf" content="http://article.sciencepg.com/pdf/ajpc.20211004.14"> <meta property="og:site_name" content="Science Publishing Group"> <meta property="og:type" content="article"> <meta property="og:url" content="https://www.sciencepg.com/article/10.11648/j.ajpc.20211004.14"> <meta property="og:title" content="Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH<sub>3</sub>SCH•CH<sub>3</sub>, with <sup>3</sup>O<sub>2</sub> to CH<sub>2</sub>SCH(OO•)CH<sub>3</sub>"> <meta property="og:description" content="The quantum Rice-Ramsperger-Kassel (QRRK) theory is used to analyze the reaction between the activated CH<sub>3</sub>S CH•CH<sub>3</sub> and molecular oxygen to account for further reaction and collisional and deactivation. hydroxyl radicals initiate the oxidation of Methyl ethyl sulfide (CH<sub>3</sub>SCH<sub>2</sub>CH<sub>3</sub>) and MES (methylthioethane) under combustion conditions. The CBS-QB3 and G3MP2B3 composite and M062X/6-311+G(2d, p) DFT methods was used to study the thermochemical properties of reactants, products and transition states. These thermochemical properties are used for the calculations for kinetic and thermochemical parameters. Under high pressure and low temperature, isomerization and stabilization of the CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> adduct is of importance. Under atmospheric pressure and at temperatures between above 600 ~ 800 K reactions of the chemically activated peroxy adduct become important relative to stabilization. The reaction between CH<sub>3</sub>SCH•CH<sub>3</sub> and O<sub>2</sub> forms an energized peroxy adduct CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> with a calculated well depth of 30.2 kcal/mol at the CBS-QB3 level of theory. Kinetic parameters are calculated using the thermochemical properties of products, reactants and transition states obtained using under CBS-QB3 method of calculation. At temperature below 500 K, Stabilization of CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> adduct is of importance. Temperature of 500-900 K, is optimal for intramolecular hydrogen shift and the isomerization of CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> adduct. At temperature above 800 K, all of the subsequent reaction paths are of importance. For a reaction to move forward under pressure 1-4 atm, the recommended optimal temperature is between 600-800 K. A new pathway for the CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> adduct is observed, the attachment of peroxyl oxygen radical to sulfur followed by carbon-sulfur bond dissociation and formation of oxygen-sulfur and oxygen-carbon double bonds."> <head> <meta charset="utf-8"> <meta charset="utf-8"> <link rel="stylesheet" type="text/css" href="/css/font.min.css?v=20241122084834"> <link rel="stylesheet" type="text/css" href="/css/common.min.css?v=20241122084834"> <link rel="stylesheet" type="text/css" href="/css/selectJournalForm.min.css?v=20241122084834"> <link rel="stylesheet" href="/css/all.min.css?v=20241122084834"> <link rel="stylesheet" href="/css/problem_feedback.min.css?v=20241122084834"> <script src="/js/jquery-1.11.3.min.js?v=20241122084834"></script> <script src="/js/clipboard/clipboard.min.js?v=20241122084834"></script> <script src="/js/common.min.js?v=20241122084834"></script> <script src="/js/jquery.sticky-sidebar.min.js?v=20241122084834"></script> <script 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</ul> </nav> </div> </div> <div class="content clearfix"> <div class="article_content_left left"> <input type="hidden" id="articleUniqueID" value="j.ajpc.20211004.14"> <div class="article_header"> <div class="article_header_top"> <a href="/journal/128/open-access" target="_blank"><img src="/img/oa.png" class="oa"></a> <span>|</span> <a href="/journal/128/peer-review-at-sciencepg" style="color: #00599c; text-decoration: underline;" target="_blank">Peer-Reviewed</a> </div> <h3 class="ArticleTitle">Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH<sub>3</sub>SCH•CH<sub>3</sub>, with <sup>3</sup>O<sub>2</sub> to CH<sub>2</sub>SCH(OO•)CH<sub>3</sub></h3> <div class="article_author"> <span class="author"> <a href="javascript:;" data-target="#author0" class="AuthorName" >Guanghui Song</a>,  <div class="author_item person-info" id="author0" style="display: none;"> <p class="author_name">Guanghui Song</p> <p class="Affiliation">Department of Chemical, Biological and Pharmaceutical Engineering, New Jersey Institute of Technology, University Heights, Newark, USA</p> </div> </span><span class="author"> <a href="javascript:;" data-target="#author1" class="AuthorName" >Joseph Bozzelli</a>,  <div class="author_item person-info" id="author1" style="display: none;"> <p class="author_name">Joseph Bozzelli</p> <p class="Affiliation">Department of Chemical, Biological and Pharmaceutical Engineering, New Jersey Institute of Technology, University Heights, Newark, USA</p> </div> </span><span class="author"> <a href="javascript:;" data-target="#author2" class="AuthorName" >Hebah Abdel-Wahab</a> <div class="author_item person-info" id="author2" style="display: none;"> <p class="author_name">Hebah Abdel-Wahab</p> <p class="Affiliation">Department of Chemical, Biological and Pharmaceutical Engineering, New Jersey Institute of Technology, University Heights, Newark, USA</p> </div> </span> </div> <div class="published"> <span>Published in </span> <a href="/journal/128/home" target="_blank"><i>American Journal of Physical Chemistry</i></a> (<a href="/journal/128/archive/1281004" target="_blank">Volume 10, Issue 4</a>) </div> <div class="article_time"> <span>Received: </span>4 October 2021     <span>Accepted: </span>29 October 2021     <span>Published: </span>12 November 2021 </div> <div class="vd"> <input type="hidden" id="downloadTotalizationUrl" value="https://w.sciencepublishinggroup.com/"> <span>Views:</span> <span class="spanViews"></span>      <span>Downloads:</span> <span class="spanDownloads"></span> </div> <div class="operation clearfix"> <div class="view_more left"> <a href="javascript:;" onclick="downLoadArticle(10062173, "https:\/\/w.sciencepublishinggroup.com\/", '.spanDownloads', "https:\/\/article.sciencepublishinggroup.com\/", "pdf\/ajpc.20211004.14", true)" > <i class="fas fa-file-pdf"></i>Download PDF </a> </div>  <div class="add_ope share_btn left"> <a href="javascript:;" id="toggleButton"> <img src="/img/share_icon.png">Share This Article </a> <div class="share_item toggle-div" id="myDiv"> <div class="s-popup__arrow"></div> <div class="share_list"> <ul> <li> <a id="twitterUrl" target="_blank"><img src="/img/twitter_icon.png">Twitter</a> </li> <li> <a id="linkedInUrl" target="_blank"><img src="/img/LinkedIn_icon.png">Linked In</a> </li> <li> <a id="facebookUrl" target="_blank"><img src="/img/facebook_icon.png">Facebook</a> </li> </ul> <script type="text/javascript"> var twitterUrl = "https://twitter.com/intent/tweet?text=" + twitterUrlEncode("Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH<sub>3<\/sub>SCH\u2022CH<sub>3<\/sub>, with <sup>3<\/sup>O<sub>2<\/sub> to CH<sub>2<\/sub>SCH(OO\u2022)CH<sub>3<\/sub>"); twitterUrl += "&hashtags=" + twitterUrlEncode("Science Publishing Group"); twitterUrl += "&url=" + twitterUrlEncode(location.origin + "/" + "article\/10.11648\/j.ajpc.20211004.14"); var linkedInUrl = "http://www.linkedin.com/shareArticle?mini=true&title=" + encodeURIComponent("Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH<sub>3<\/sub>SCH\u2022CH<sub>3<\/sub>, with <sup>3<\/sup>O<sub>2<\/sub> to CH<sub>2<\/sub>SCH(OO\u2022)CH<sub>3<\/sub>"); linkedInUrl += encodeURIComponent("&source=" + location.origin + "&summary=" + getMoreContentShow("The quantum Rice-Ramsperger-Kassel (QRRK) theory is used to analyze the reaction between the activated CH<sub>3<\/sub>S CH\u2022CH<sub>3<\/sub> and molecular oxygen to account for further reaction and collisional and deactivation. hydroxyl radicals initiate the oxidation of Methyl ethyl sulfide (CH<sub>3<\/sub>SCH<sub>2<\/sub>CH<sub>3<\/sub>) and MES (methylthioethane) under combustion conditions. The CBS-QB3 and G3MP2B3 composite and M062X\/6-311+G(2d, p) DFT methods was used to study the thermochemical properties of reactants, products and transition states. These thermochemical properties are used for the calculations for kinetic and thermochemical parameters. Under high pressure and low temperature, isomerization and stabilization of the CH<sub>3<\/sub>SCH(OO\u2022)CH<sub>3<\/sub> adduct is of importance. Under atmospheric pressure and at temperatures between above 600 ~ 800 K reactions of the chemically activated peroxy adduct become important relative to stabilization. The reaction between CH<sub>3<\/sub>SCH\u2022CH<sub>3<\/sub> and O<sub>2<\/sub> forms an energized peroxy adduct CH<sub>3<\/sub>SCH(OO\u2022)CH<sub>3<\/sub> with a calculated well depth of 30.2 kcal\/mol at the CBS-QB3 level of theory. Kinetic parameters are calculated using the thermochemical properties of products, reactants and transition states obtained using under CBS-QB3 method of calculation. At temperature below 500 K, Stabilization of CH<sub>3<\/sub>SCH(OO\u2022)CH<sub>3<\/sub> adduct is of importance. Temperature of 500-900 K, is optimal for intramolecular hydrogen shift and the isomerization of CH<sub>3<\/sub>SCH(OO\u2022)CH<sub>3<\/sub> adduct. At temperature above 800 K, all of the subsequent reaction paths are of importance. For a reaction to move forward under pressure 1-4 atm, the recommended optimal temperature is between 600-800 K. A new pathway for the CH<sub>3<\/sub>SCH(OO\u2022)CH<sub>3<\/sub> adduct is observed, the attachment of peroxyl oxygen radical to sulfur followed by carbon-sulfur bond dissociation and formation of oxygen-sulfur and oxygen-carbon double bonds.", 200)) linkedInUrl += "&url=" + encodeURIComponent(location.origin + "/" + "article\/10.11648\/j.ajpc.20211004.14"); var facebookUrl = "https://www.facebook.com/sharer.php?u=" + location.origin + "/" + "article\/10.11648\/j.ajpc.20211004.14"; </script> </div> </div> </div> </div> </div> <div class="article_body"> <div class="section" id="abstract"> <div class="Abatract">Abstract</div> <p class="AbatractContent">The quantum Rice-Ramsperger-Kassel (QRRK) theory is used to analyze the reaction between the activated CH<sub>3</sub>S CH•CH<sub>3</sub> and molecular oxygen to account for further reaction and collisional and deactivation. hydroxyl radicals initiate the oxidation of Methyl ethyl sulfide (CH<sub>3</sub>SCH<sub>2</sub>CH<sub>3</sub>) and MES (methylthioethane) under combustion conditions. The CBS-QB3 and G3MP2B3 composite and M062X/6-311+G(2d, p) DFT methods was used to study the thermochemical properties of reactants, products and transition states. These thermochemical properties are used for the calculations for kinetic and thermochemical parameters. Under high pressure and low temperature, isomerization and stabilization of the CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> adduct is of importance. Under atmospheric pressure and at temperatures between above 600 ~ 800 K reactions of the chemically activated peroxy adduct become important relative to stabilization. The reaction between CH<sub>3</sub>SCH•CH<sub>3</sub> and O<sub>2</sub> forms an energized peroxy adduct CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> with a calculated well depth of 30.2 kcal/mol at the CBS-QB3 level of theory. Kinetic parameters are calculated using the thermochemical properties of products, reactants and transition states obtained using under CBS-QB3 method of calculation. At temperature below 500 K, Stabilization of CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> adduct is of importance. Temperature of 500-900 K, is optimal for intramolecular hydrogen shift and the isomerization of CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> adduct. At temperature above 800 K, all of the subsequent reaction paths are of importance. For a reaction to move forward under pressure 1-4 atm, the recommended optimal temperature is between 600-800 K. A new pathway for the CH<sub>3</sub>SCH(OO•)CH<sub>3</sub> adduct is observed, the attachment of peroxyl oxygen radical to sulfur followed by carbon-sulfur bond dissociation and formation of oxygen-sulfur and oxygen-carbon double bonds.</p> </div> <div class="article_basic_info"> <table> <tr> <td> <span>Published in</span> </td> <td> <a href="/journal/128/home" target="_blank"><i>American Journal of Physical Chemistry</i></a> (<a href="/journal/128/archive/1281004" target="_blank">Volume 10, Issue 4</a>) </td> </tr> <tr> <td> <span>DOI</span> </td> <td> <a href="https://doi.org/10.11648/j.ajpc.20211004.14" target="_blank">10.11648/j.ajpc.20211004.14</a> </td> </tr> <tr> <td> <span>Page(s)</span> </td> <td>67-80</td> </tr> <tr> <td> <span>Creative Commons</span> </td> <td> <p class="basic_copyright"><img src="/img/copyright_icon2.png"></p> <p>This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (<a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a>), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. </p> </td> </tr> <tr> <td> <span>Copyright</span> </td> <td> <p>Copyright © The Author(s), 2021. Published by Science Publishing Group</p> </td> </tr> </table> </div> <div class="pre_next_article clearfix"> <div class="pre"> <a href="/article/10.11648/j.ajpc.s.2015040101.11"><i class="fas fa-chevron-circle-left"></i><span>Previous article</span></a> </div> <div class="next"> <a href="/article/10.11648/j.ajpc.20211004.15"><span>Next article</span><i class="fas fa-chevron-circle-right"></i></a> </div> </div> <div class="section" id="keywords"> <div class="Keywords">Keywords</div> <p class="KeywordsContent">Methyl Ethyl Sulfide, Thermochemistry, Kinetics, Oxidation</p> </div> <div class="section" id="references"> <div class="Heading1">References</div> <div class="references"> <table class="normal_table"> <tbody> <tr class="References"> <td>[1] </td> <td style="word-break: break-word;"> K. Vijayaraghavan, K. Hemanathan, Biodiesel production from freshwater algae, Energy and Fuels 23 (2009) 5448-5453. </td> </tr> <tr class="References"> <td>[2] </td> <td style="word-break: break-word;"> F. G. Cerru, A. Kronenburg, R. P. Lindstedt, Systematically reduced chemical mechanisms for sulfur oxidation and pyrolysis, Combustion and Flame 146 (2006) 437-455. </td> </tr> <tr class="References"> <td>[3] </td> <td style="word-break: break-word;"> L. Hindiyarti, P. Glarborg, P. Marshall, Reactions of SO<sub>3</sub> with the O/H radical pool under combustion conditions, Journal of Physical Chemistry A 111 (2007) 3984-3991. </td> </tr> <tr class="References"> <td>[4] </td> <td style="word-break: break-word;"> I. A. Gargurevich, Hydrogen sulfide combustion: Relevant issues under claus furnace conditions, Industrial and Engineering Chemistry Research 44 (2005) 7706-7729. </td> </tr> <tr class="References"> <td>[5] </td> <td style="word-break: break-word;"> A. Gross, I. Barnes, R. M. Sørensen, J. Kongsted, K. V. Mikkelsen, A Theoretical Study of the Reaction between CH<sub>3</sub>S(OH)CH<sub>3</sub> and O<sub>2</sub>, The Journal of Physical Chemistry A 108 (2004) 8659-8671. </td> </tr> <tr class="References"> <td>[6] </td> <td style="word-break: break-word;"> M. B. Williams, P. Campuzano-Jost, A. J. Pounds, A. J. Hynes, Experimental and theoretical studies of the reaction of the OH radical with alkyl sulfides: 2. Kinetics and mechanism of the OH initiated oxidation of methylethyl and diethyl sulfides; observations of a two channel oxidation mechanism, Physical Chemistry Chemical Physics 9 (2007) 4370-4382. </td> </tr> <tr class="References"> <td>[7] </td> <td style="word-break: break-word;"> M. B. Williams, P. Campuzano-Jost, A. J. Hynes, A. J. Pounds, Experimental and theoretical studies of the reaction of the OH radical with alkyl sulfides: 3. 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Curran, A comprehensive experimental and detailed chemical kinetic modelling study of 2,5-dimethylfuran pyrolysis and oxidation, Combustion and Flame 160 (2013) 2291-2318. </td> </tr> </tbody> </table> </div> </div> <div class="section" id="cite_this_article" style="margin-bottom: 20px;"> <div class="Heading1" style="margin-bottom: 26px;">Cite This Article</div> <div class="cite_article"> <div class="mt-tabpage" js-tab="2"> <div class="mt-tabpage-title"> <a class="mt-tabpage-item mt-tabpage-item-cur">Plain Text</a> <a class="mt-tabpage-item">BibTeX</a> <a class="mt-tabpage-item">RIS</a> </div> <div class="mt-tabpage-count"> <ul class="mt-tabpage-cont__wrap"> <li class="mt-tabpage-item"> <div class="tab_div"> <div class="cite_type"> <p class="cite_type_item">APA Style</p> <p class="cite_type_info apa-copy-src">Guanghui Song, Joseph Bozzelli, Hebah Abdel-Wahab. (2021). Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH3SCH•CH3, with 3O2 to CH2SCH(OO•)CH3. <i>American Journal of Physical Chemistry</i>, <i>10</i>(4), 67-80. <a href='https://doi.org/10.11648/j.ajpc.20211004.14'>https://doi.org/10.11648/j.ajpc.20211004.14</a></p> <p class="cite_operation"> <span><a class="apa-copy copy-el" data-clipboard-action="copy" data-clipboard-target=".apa-copy-src" href="javascript:;" ><img src="/img/copy_icon.png">Copy</a></span> <span class="line">|</span> <span><a href="javascript:;" onclick="spgCommon.bindDownloadDataFromEl("10.11648.j.ajpc.20211004.14.apa.txt", '.apa-copy-src')"><img src="/img/download_icon.png">Download</a></span> </p> </div> <div class="cite_type"> <p class="cite_type_item">ACS Style</p> <p class="cite_type_info acs-copy-src">Guanghui Song; Joseph Bozzelli; Hebah Abdel-Wahab. Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH3SCH•CH3, with 3O2 to CH2SCH(OO•)CH3. <i>Am. J. Phys. Chem.</i> <b>2021</b>, <i>10</i>(4), 67-80. <a href='https://doi.org/10.11648/j.ajpc.20211004.14'>doi: 10.11648/j.ajpc.20211004.14</a></p> <p class="cite_operation"> <span><a class="acs-copy copy-el" data-clipboard-action="copy" data-clipboard-target=".acs-copy-src" href="javascript:;"><img src="/img/copy_icon.png">Copy</a></span> <span class="line">|</span> <span><a href="javascript:;" onclick="spgCommon.bindDownloadDataFromEl("10.11648.j.ajpc.20211004.14.acs.txt", '.acs-copy-src')"><img src="/img/download_icon.png">Download</a></span> </p> </div> <div class="cite_type"> <p class="cite_type_item">AMA Style</p> <p class="cite_type_info ama-copy-src">Guanghui Song, Joseph Bozzelli, Hebah Abdel-Wahab. Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH3SCH•CH3, with 3O2 to CH2SCH(OO•)CH3. <i>Am J Phys Chem</i>. 2021;10(4):67-80. <a href='https://doi.org/10.11648/j.ajpc.20211004.14'>doi: 10.11648/j.ajpc.20211004.14</a></p> <p class="cite_operation"> <span><a class="ama-copy copy-el" data-clipboard-action="copy" data-clipboard-target=".ama-copy-src" href="javascript:;"><img src="/img/copy_icon.png">Copy</a></span> <span class="line">|</span> <span><a href="javascript:;" onclick="spgCommon.bindDownloadDataFromEl("10.11648.j.ajpc.20211004.14.ama.txt", '.ama-copy-src')"><img src="/img/download_icon.png">Download</a></span> </p> </div> </div> </li> <li class="mt-tabpage-item"> <div class="tab_div"> <pre _ngcontent-anj-c150="" class="text ris-text bib-copy-src main_content_citetext">@article{10.11648/j.ajpc.20211004.14, author = {Guanghui Song and Joseph Bozzelli and Hebah Abdel-Wahab}, title = {Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH3SCH•CH3, with 3O2 to CH2SCH(OO•)CH3}, journal = {American Journal of Physical Chemistry}, volume = {10}, number = {4}, pages = {67-80}, doi = {10.11648/j.ajpc.20211004.14}, url = {https://doi.org/10.11648/j.ajpc.20211004.14}, eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajpc.20211004.14}, abstract = {The quantum Rice-Ramsperger-Kassel (QRRK) theory is used to analyze the reaction between the activated CH3S CH•CH3 and molecular oxygen to account for further reaction and collisional and deactivation. hydroxyl radicals initiate the oxidation of Methyl ethyl sulfide (CH3SCH2CH3) and MES (methylthioethane) under combustion conditions. The CBS-QB3 and G3MP2B3 composite and M062X/6-311+G(2d, p) DFT methods was used to study the thermochemical properties of reactants, products and transition states. These thermochemical properties are used for the calculations for kinetic and thermochemical parameters. Under high pressure and low temperature, isomerization and stabilization of the CH3SCH(OO•)CH3 adduct is of importance. Under atmospheric pressure and at temperatures between above 600 ~ 800 K reactions of the chemically activated peroxy adduct become important relative to stabilization. The reaction between CH3SCH•CH3 and O2 forms an energized peroxy adduct CH3SCH(OO•)CH3 with a calculated well depth of 30.2 kcal/mol at the CBS-QB3 level of theory. Kinetic parameters are calculated using the thermochemical properties of products, reactants and transition states obtained using under CBS-QB3 method of calculation. At temperature below 500 K, Stabilization of CH3SCH(OO•)CH3 adduct is of importance. Temperature of 500-900 K, is optimal for intramolecular hydrogen shift and the isomerization of CH3SCH(OO•)CH3 adduct. At temperature above 800 K, all of the subsequent reaction paths are of importance. For a reaction to move forward under pressure 1-4 atm, the recommended optimal temperature is between 600-800 K. A new pathway for the CH3SCH(OO•)CH3 adduct is observed, the attachment of peroxyl oxygen radical to sulfur followed by carbon-sulfur bond dissociation and formation of oxygen-sulfur and oxygen-carbon double bonds.}, year = {2021} } </pre> <p class="cite_operation"> <span><a class="bib-copy copy-el" data-clipboard-action="copy" data-clipboard-target=".bib-copy-src" href="javascript:;"><img src="/img/copy_icon.png">Copy</a></span> <span class="line">|</span> <span><a href="javascript:;" onclick="spgCommon.bindDownloadDataFromEl("10.11648.j.ajpc.20211004.14.bib", '.bib-copy-src')"><img src="/img/download_icon.png">Download</a></span> </p> </div> </li> <li class="mt-tabpage-item"> <div class="tab_div"> <pre _ngcontent-anj-c150="" class="text ris-text ris-copy-src main_content_citetext">TY - JOUR T1 - Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH3SCH•CH3, with 3O2 to CH2SCH(OO•)CH3 AU - Guanghui Song AU - Joseph Bozzelli AU - Hebah Abdel-Wahab Y1 - 2021/11/12 PY - 2021 N1 - https://doi.org/10.11648/j.ajpc.20211004.14 DO - 10.11648/j.ajpc.20211004.14 T2 - American Journal of Physical Chemistry JF - American Journal of Physical Chemistry JO - American Journal of Physical Chemistry SP - 67 EP - 80 PB - Science Publishing Group SN - 2327-2449 UR - https://doi.org/10.11648/j.ajpc.20211004.14 AB - The quantum Rice-Ramsperger-Kassel (QRRK) theory is used to analyze the reaction between the activated CH3S CH•CH3 and molecular oxygen to account for further reaction and collisional and deactivation. hydroxyl radicals initiate the oxidation of Methyl ethyl sulfide (CH3SCH2CH3) and MES (methylthioethane) under combustion conditions. The CBS-QB3 and G3MP2B3 composite and M062X/6-311+G(2d, p) DFT methods was used to study the thermochemical properties of reactants, products and transition states. These thermochemical properties are used for the calculations for kinetic and thermochemical parameters. Under high pressure and low temperature, isomerization and stabilization of the CH3SCH(OO•)CH3 adduct is of importance. Under atmospheric pressure and at temperatures between above 600 ~ 800 K reactions of the chemically activated peroxy adduct become important relative to stabilization. The reaction between CH3SCH•CH3 and O2 forms an energized peroxy adduct CH3SCH(OO•)CH3 with a calculated well depth of 30.2 kcal/mol at the CBS-QB3 level of theory. Kinetic parameters are calculated using the thermochemical properties of products, reactants and transition states obtained using under CBS-QB3 method of calculation. At temperature below 500 K, Stabilization of CH3SCH(OO•)CH3 adduct is of importance. Temperature of 500-900 K, is optimal for intramolecular hydrogen shift and the isomerization of CH3SCH(OO•)CH3 adduct. At temperature above 800 K, all of the subsequent reaction paths are of importance. For a reaction to move forward under pressure 1-4 atm, the recommended optimal temperature is between 600-800 K. A new pathway for the CH3SCH(OO•)CH3 adduct is observed, the attachment of peroxyl oxygen radical to sulfur followed by carbon-sulfur bond dissociation and formation of oxygen-sulfur and oxygen-carbon double bonds. VL - 10 IS - 4 ER - </pre> <p class="cite_operation"> <span><a class="ris-copy copy-el" data-clipboard-action="copy" data-clipboard-target=".ris-copy-src" href="javascript:;"><img src="/img/copy_icon.png">Copy</a></span> <span class="line">|</span> <span><a href="javascript:;" onclick="spgCommon.bindDownloadDataFromEl("10.11648.j.ajpc.20211004.14.ris", '.ris-copy-src')"><img src="/img/download_icon.png">Download</a></span> </p> </div> </li> </ul> </div> </div> </div> </div> <div class="section" id="author_information" style="margin-top: 0px; margin-bottom: 50px;"> <div class="Heading1" style="margin-bottom: 26px;">Author Information</div> <div class="author_information"> <ul> <li> <div class="author_info"> <p class="article_author_name">Guanghui Song</p> <p class="Affiliation">Department of Chemical, Biological and Pharmaceutical Engineering, New Jersey Institute of Technology, University Heights, Newark, USA</p> </div> </li> <li> <div class="author_info"> <p class="article_author_name">Joseph Bozzelli</p> <p class="Affiliation">Department of Chemical, Biological and Pharmaceutical Engineering, New Jersey Institute of Technology, University Heights, Newark, USA</p> </div> </li> <li> <div class="author_info"> <p class="article_author_name">Hebah Abdel-Wahab</p> <p class="Affiliation">Department of Chemical, Biological and Pharmaceutical Engineering, New Jersey Institute of Technology, University Heights, Newark, USA</p> </div> </li> </ul> </div> </div> </div> </div> <div class="article_position right"> <div class="article_content_right"> <div class="toggle-close clearfix"><i class="fas fa-times"></i></div> <input type="hidden" id="articleID" value="10062173"> <div class="right_content_btn download_right"> <a href="javascript:;" onclick="downLoadArticle(10062173, "https:\/\/w.sciencepublishinggroup.com\/", '.spanDownloads', "https:\/\/article.sciencepublishinggroup.com\/", "pdf\/ajpc.20211004.14", true)" > <i class="fas 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(2021). Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH3SCH•CH3, with 3O2 to CH2SCH(OO•)CH3. <i>American Journal of Physical Chemistry</i>, <i>10</i>(4), 67-80. <a href='https://doi.org/10.11648/j.ajpc.20211004.14'>https://doi.org/10.11648/j.ajpc.20211004.14</a></p> <p class="cite_operation"> <span><a class="apa-copy-pop copy-el" data-clipboard-action="copy" data-clipboard-target=".apa-copy-pop-src" href="javascript:;"><img src="/img/copy_icon.png">Copy</a></span> <span class="line">|</span> <span><a href="javascript:;" onclick="spgCommon.bindDownloadDataFromEl("10.11648.j.ajpc.20211004.14.apa.txt", '.apa-copy-pop-src')"><img src="/img/download_icon.png">Download</a></span> </p> </div> <div class="cite_type_puple"> <p class="cite_type_item">ACS Style</p> <p class="cite_type_info acs-copy-pop-src">Guanghui Song; Joseph Bozzelli; Hebah Abdel-Wahab. Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH3SCH•CH3, with 3O2 to CH2SCH(OO•)CH3. <i>Am. J. Phys. Chem.</i> <b>2021</b>, <i>10</i>(4), 67-80. <a href='https://doi.org/10.11648/j.ajpc.20211004.14'>doi: 10.11648/j.ajpc.20211004.14</a></p> <p class="cite_operation"> <span><a class="acs-copy-pop copy-el" data-clipboard-action="copy" data-clipboard-target=".acs-copy-pop-src" href="javascript:;"><img src="/img/copy_icon.png">Copy</a></span> <span class="line">|</span> <span><a href="javascript:;" onclick="spgCommon.bindDownloadDataFromEl("10.11648.j.ajpc.20211004.14.acs.txt", '.acs-copy-pop-src')"><img src="/img/download_icon.png">Download</a></span> </p> </div> <div class="cite_type_puple"> <p class="cite_type_item">AMA Style</p> <p class="cite_type_info ama-copy-pop-src">Guanghui Song, Joseph Bozzelli, Hebah Abdel-Wahab. Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH3SCH•CH3, with 3O2 to CH2SCH(OO•)CH3. <i>Am J Phys Chem</i>. 2021;10(4):67-80. <a href='https://doi.org/10.11648/j.ajpc.20211004.14'>doi: 10.11648/j.ajpc.20211004.14</a></p> <p class="cite_operation"> <span><a class="ama-copy-pop copy-el" data-clipboard-action="copy" data-clipboard-target=".ama-copy-pop-src" href="javascript:;"><img src="/img/copy_icon.png">Copy</a></span> <span class="line">|</span> <span><a href="javascript:;" onclick="spgCommon.bindDownloadDataFromEl("10.11648.j.ajpc.20211004.14.ama.txt", '.ama-copy-pop-src')"><img src="/img/download_icon.png">Download</a></span> </p> </div> </div> </li> <li class="mt-tabpage-item puple_cite"> <div class="tab_div"> <pre _ngcontent-anj-c150="" class="text ris-text bib-copy-pop-src">@article{10.11648/j.ajpc.20211004.14, author = {Guanghui Song and Joseph Bozzelli and Hebah Abdel-Wahab}, title = {Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH3SCH•CH3, with 3O2 to CH2SCH(OO•)CH3}, journal = {American Journal of Physical Chemistry}, volume = {10}, number = {4}, pages = {67-80}, doi = {10.11648/j.ajpc.20211004.14}, url = {https://doi.org/10.11648/j.ajpc.20211004.14}, eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajpc.20211004.14}, abstract = {The quantum Rice-Ramsperger-Kassel (QRRK) theory is used to analyze the reaction between the activated CH3S CH•CH3 and molecular oxygen to account for further reaction and collisional and deactivation. hydroxyl radicals initiate the oxidation of Methyl ethyl sulfide (CH3SCH2CH3) and MES (methylthioethane) under combustion conditions. The CBS-QB3 and G3MP2B3 composite and M062X/6-311+G(2d, p) DFT methods was used to study the thermochemical properties of reactants, products and transition states. These thermochemical properties are used for the calculations for kinetic and thermochemical parameters. Under high pressure and low temperature, isomerization and stabilization of the CH3SCH(OO•)CH3 adduct is of importance. Under atmospheric pressure and at temperatures between above 600 ~ 800 K reactions of the chemically activated peroxy adduct become important relative to stabilization. The reaction between CH3SCH•CH3 and O2 forms an energized peroxy adduct CH3SCH(OO•)CH3 with a calculated well depth of 30.2 kcal/mol at the CBS-QB3 level of theory. Kinetic parameters are calculated using the thermochemical properties of products, reactants and transition states obtained using under CBS-QB3 method of calculation. At temperature below 500 K, Stabilization of CH3SCH(OO•)CH3 adduct is of importance. Temperature of 500-900 K, is optimal for intramolecular hydrogen shift and the isomerization of CH3SCH(OO•)CH3 adduct. At temperature above 800 K, all of the subsequent reaction paths are of importance. For a reaction to move forward under pressure 1-4 atm, the recommended optimal temperature is between 600-800 K. A new pathway for the CH3SCH(OO•)CH3 adduct is observed, the attachment of peroxyl oxygen radical to sulfur followed by carbon-sulfur bond dissociation and formation of oxygen-sulfur and oxygen-carbon double bonds.}, year = {2021} } </pre> <p class="cite_operation"> <span><a class="bib-copy-pop copy-el" data-clipboard-action="copy" data-clipboard-target=".bib-copy-pop-src" href="javascript:;"><img src="/img/copy_icon.png">Copy</a></span> <span class="line">|</span> <span><a href="javascript:;" onclick="spgCommon.bindDownloadDataFromEl("10.11648.j.ajpc.20211004.14.bib", '.bib-copy-pop-src')"><img src="/img/download_icon.png">Download</a></span> </p> </div> </li> <li class="mt-tabpage-item puple_cite"> <div class="tab_div"> <pre _ngcontent-anj-c150="" class="text ris-text ris-copy-pop-src">TY - JOUR T1 - Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH3SCH•CH3, with 3O2 to CH2SCH(OO•)CH3 AU - Guanghui Song AU - Joseph Bozzelli AU - Hebah Abdel-Wahab Y1 - 2021/11/12 PY - 2021 N1 - https://doi.org/10.11648/j.ajpc.20211004.14 DO - 10.11648/j.ajpc.20211004.14 T2 - American Journal of Physical Chemistry JF - American Journal of Physical Chemistry JO - American Journal of Physical Chemistry SP - 67 EP - 80 PB - Science Publishing Group SN - 2327-2449 UR - https://doi.org/10.11648/j.ajpc.20211004.14 AB - The quantum Rice-Ramsperger-Kassel (QRRK) theory is used to analyze the reaction between the activated CH3S CH•CH3 and molecular oxygen to account for further reaction and collisional and deactivation. hydroxyl radicals initiate the oxidation of Methyl ethyl sulfide (CH3SCH2CH3) and MES (methylthioethane) under combustion conditions. The CBS-QB3 and G3MP2B3 composite and M062X/6-311+G(2d, p) DFT methods was used to study the thermochemical properties of reactants, products and transition states. These thermochemical properties are used for the calculations for kinetic and thermochemical parameters. Under high pressure and low temperature, isomerization and stabilization of the CH3SCH(OO•)CH3 adduct is of importance. Under atmospheric pressure and at temperatures between above 600 ~ 800 K reactions of the chemically activated peroxy adduct become important relative to stabilization. The reaction between CH3SCH•CH3 and O2 forms an energized peroxy adduct CH3SCH(OO•)CH3 with a calculated well depth of 30.2 kcal/mol at the CBS-QB3 level of theory. Kinetic parameters are calculated using the thermochemical properties of products, reactants and transition states obtained using under CBS-QB3 method of calculation. At temperature below 500 K, Stabilization of CH3SCH(OO•)CH3 adduct is of importance. Temperature of 500-900 K, is optimal for intramolecular hydrogen shift and the isomerization of CH3SCH(OO•)CH3 adduct. At temperature above 800 K, all of the subsequent reaction paths are of importance. For a reaction to move forward under pressure 1-4 atm, the recommended optimal temperature is between 600-800 K. A new pathway for the CH3SCH(OO•)CH3 adduct is observed, the attachment of peroxyl oxygen radical to sulfur followed by carbon-sulfur bond dissociation and formation of oxygen-sulfur and oxygen-carbon double bonds. VL - 10 IS - 4 ER - </pre> <p class="cite_operation"> <span><a class="ris-copy-pop copy-el" data-clipboard-action="copy" data-clipboard-target=".ris-copy-pop-src" href="javascript:;"><img src="/img/copy_icon.png">Copy</a></span> <span class="line">|</span> <span><a href="javascript:;" onclick="spgCommon.bindDownloadDataFromEl("10.11648.j.ajpc.20211004.14.ris", '.ris-copy-pop-src')"><img src="/img/download_icon.png">Download</a></span> </p> </div> </li> </ul> </div> </div> </div> </div> <div class="modal-footer"> <button type="button" class="btn btn-secondary" data-dismiss="modal">Cancel</button> </div> </div> </div> </div> <div class="modal fade" id="downloadValidationModal" tabindex="-1" aria-labelledby="exampleModalScrollableTitle" aria-hidden="true"> <div class="modal-dialog modal-dialog-scrollable modal-lg modal-dialog-centered"> <div class="modal-content"> <div class="modal-header"> <h5 class="modal-title">Verification Code</h5> <button type="button" class="close" 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Thermochemistry and Reaction Kinetics of Secondary Ethyl Radical of Methyl Ethyl Sulfide, CH3SCH•CH3, with 3O2 to CH2SCH(OO•)CH3, American Journal of Physical Chemistry, Science Publishing Group