{"id":"https://openalex.org/W1996300593","doi":"https://doi.org/10.1021/jp0017238","title":"Unimolecular Decomposition of the 2-Oxepinoxy Radical: A Key Seven-Membered Ring Intermediate in the Thermal Oxidation of Benzene","display_name":"Unimolecular Decomposition of the 2-Oxepinoxy Radical: A Key Seven-Membered Ring Intermediate in the Thermal Oxidation of Benzene","publication_year":2000,"publication_date":"2000-07-20","ids":{"openalex":"https://openalex.org/W1996300593","doi":"https://doi.org/10.1021/jp0017238","mag":"1996300593"},"language":"en","primary_location":{"id":"doi:10.1021/jp0017238","doi":"https://doi.org/10.1021/jp0017238","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp0017238","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5027590191","display_name":"Michael J. Fadden","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I52357470","display_name":"The Ohio State University","ror":"https://ror.org/00rs6vg23","country_code":"US","type":"education","lineage":["https://openalex.org/I52357470"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael J. Fadden","raw_affiliation_strings":["Department of Chemistry, 100 West 18th Avenue, The Ohio State University, Columbus, Ohio 43210"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, 100 West 18th Avenue, The Ohio State University, Columbus, Ohio 43210","institution_ids":["https://openalex.org/I52357470"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5062225029","display_name":"Christopher M. Hadad","orcid":"https://orcid.org/0000-0003-1211-4315","observed_orcids":["https://orcid.org/0000-0003-1211-4315"]},"institutions":[{"id":"https://openalex.org/I52357470","display_name":"The Ohio State University","ror":"https://ror.org/00rs6vg23","country_code":"US","type":"education","lineage":["https://openalex.org/I52357470"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Christopher M. Hadad","raw_affiliation_strings":["Department of Chemistry, 100 West 18th Avenue, The Ohio State University, Columbus, Ohio 43210"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, 100 West 18th Avenue, The Ohio State University, Columbus, Ohio 43210","institution_ids":["https://openalex.org/I52357470"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5062225029"],"corresponding_institution_ids":["https://openalex.org/I52357470"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":37,"citation_normalized_percentile":{"value":0.16884058,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"104","issue":"34","first_page":"8121","last_page":"8130"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10117","display_name":"Advanced Combustion Engine Technologies","score":0.9038000106811523,"subfield":{"id":"https://openalex.org/subfields/1507","display_name":"Fluid Flow and Transfer Processes"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10117","display_name":"Advanced Combustion Engine Technologies","score":0.9038000106811523,"subfield":{"id":"https://openalex.org/subfields/1507","display_name":"Fluid Flow and Transfer Processes"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13253","display_name":"Chemical Reactions and Mechanisms","score":0.02410000003874302,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.01590000092983246,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/unimolecular-dissociation","display_name":"unimolecular decomposition","score":0.972000002861023},{"id":"https://openalex.org/keywords/gibbs-free-energy-profiles","display_name":"Gibbs free energy profiles","score":0.8320000171661377},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"reaction mechanism","score":0.5149999856948853},{"id":"https://openalex.org/keywords/cyclopentadienyl-radical","display_name":"cyclopentadienyl radical","score":0.8700000047683716},{"id":"https://openalex.org/keywords/cyclopentadienones","display_name":"cyclopentadienones","score":0.847000002861023},{"id":"https://openalex.org/keywords/phenoxyl-radicals","display_name":"phenoxyl radicals","score":0.8289999961853027},{"id":"https://openalex.org/keywords/transition-state","display_name":"transition state","score":0.5049999952316284}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8559485673904419},{"id":"https://openalex.org/C181458950","wikidata":"https://www.wikidata.org/wiki/Q2855060","display_name":"Cyclopentadienyl complex","level":3,"score":0.7951865196228027},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.6393651366233826},{"id":"https://openalex.org/C160434732","wikidata":"https://www.wikidata.org/wiki/Q2611095","display_name":"Thermal decomposition","level":2,"score":0.6051363348960876},{"id":"https://openalex.org/C124681953","wikidata":"https://www.wikidata.org/wiki/Q339062","display_name":"Decomposition","level":2,"score":0.6046086549758911},{"id":"https://openalex.org/C20327893","wikidata":"https://www.wikidata.org/wiki/Q7280479","display_name":"Radical cyclization","level":2,"score":0.5906057953834534},{"id":"https://openalex.org/C2777691172","wikidata":"https://www.wikidata.org/wiki/Q2270","display_name":"Benzene","level":2,"score":0.5487736463546753},{"id":"https://openalex.org/C139066938","wikidata":"https://www.wikidata.org/wiki/Q185056","display_name":"Radical","level":2,"score":0.5379124283790588},{"id":"https://openalex.org/C2780378348","wikidata":"https://www.wikidata.org/wiki/Q25351438","display_name":"Ring (chemistry)","level":2,"score":0.4757632613182068},{"id":"https://openalex.org/C2777517455","wikidata":"https://www.wikidata.org/wiki/Q133145","display_name":"Acetylene","level":2,"score":0.47423312067985535},{"id":"https://openalex.org/C65024703","wikidata":"https://www.wikidata.org/wiki/Q373406","display_name":"Reaction mechanism","level":3,"score":0.4417327344417572},{"id":"https://openalex.org/C2777155434","wikidata":"https://www.wikidata.org/wiki/Q3743176","display_name":"Free-radical reaction","level":3,"score":0.4404967725276947},{"id":"https://openalex.org/C155647269","wikidata":"https://www.wikidata.org/wiki/Q243455","display_name":"Medicinal chemistry","level":1,"score":0.3193180561065674},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.2101895809173584},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.17643490433692932}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/jp0017238","doi":"https://doi.org/10.1021/jp0017238","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp0017238","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":20,"referenced_works":["https://openalex.org/W1516933842","https://openalex.org/W1589757706","https://openalex.org/W1976285507","https://openalex.org/W1979750169","https://openalex.org/W1982356449","https://openalex.org/W1986659293","https://openalex.org/W1992469212","https://openalex.org/W1995580529","https://openalex.org/W2002480499","https://openalex.org/W2014767176","https://openalex.org/W2019861815","https://openalex.org/W2029970592","https://openalex.org/W2034740588","https://openalex.org/W2070447175","https://openalex.org/W2079458939","https://openalex.org/W2086957099","https://openalex.org/W2091725456","https://openalex.org/W2154285834","https://openalex.org/W2165425876","https://openalex.org/W2331727781"],"related_works":["https://openalex.org/W2002361177","https://openalex.org/W2085630423","https://openalex.org/W2249076163","https://openalex.org/W1982397814","https://openalex.org/W4417225870","https://openalex.org/W1968836999","https://openalex.org/W4389323020","https://openalex.org/W1975650903","https://openalex.org/W2008239329","https://openalex.org/W2066799027"],"abstract_inverted_index":{"The":[0,54,78,115],"Gibbs":[1],"free":[2],"energy":[3],"profiles":[4],"for":[5,83,160],"the":[6,10,25,37,49,58,108,128,134,158,164],"unimolecular":[7],"decomposition":[8,79,165],"of":[9,52,60,80,141,166],"2-oxepinoxy":[11,38,61,81],"radical":[12,39,62,82,110,130,168,171],"at":[13,119],"temperatures":[14,120],"ranging":[15],"from":[16,91,163],"298":[17],"to":[18,40,63,147,153,157,169],"1250":[19,124],"K":[20,125],"have":[21,32,44],"been":[22,33,45],"obtained":[23,34],"using":[24],"B3LYP":[26],"method.":[27],"Intermediates":[28],"and":[29,68,74,123,131,138,172,176],"transition":[30],"states":[31],"that":[35,43,89],"link":[36],"various":[41,69],"products":[42],"experimentally":[46],"observed":[47],"during":[48],"thermal":[50],"oxidation":[51,175],"benzene.":[53],"pathways":[55,85],"explored":[56],"include":[57,107],"rearrangement":[59],"cyclopentadienyl":[64,109,170],"radical,":[65,67,136],"pyranyl":[66],"C":[70,72,75,92,95,98,101],"4,":[71],"3,":[73],"2":[76,102],"compounds.":[77],"these":[84],"provides":[86],"a":[87,112,150],"mechanism":[88,146],"proceeds":[90],"6":[93],"\u2192":[94,97,100],"5":[96],"4":[99],"intermediates":[103],"but":[104],"does":[105],"not":[106],"as":[111,143],"required":[113],"intermediate.":[114],"most":[116],"viable":[117],"pathway":[118,159],"between":[121],"1000":[122],"yields":[126],"either":[127],"5-oxo-2-cyclopenten-1-yl":[129],"CO":[132,142],"or":[133],"vinyl":[135],"acetylene,":[137],"two":[139],"molecules":[140],"products.":[144],"A":[145],"form":[148],"5-oxo-2-cyclopenten-1-yl,":[149],"possible":[151],"precursor":[152],"cyclopentadienone,":[154],"is":[155],"compared":[156],"cyclopentadienone":[161],"formation":[162],"phenoxy":[167],"then":[173],"subsequent":[174],"rearrangement.":[177]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":4},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":4}],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2016-06-24T00:00:00"}