{"id":"https://openalex.org/W2073626882","doi":"https://doi.org/10.1002/(sici)1096-987x(199809)19:12<1353::aid-jcc4>3.0.co;2-h","title":"Computational study on nature of transition structure for oxygen transfer from dioxirane and carbonyloxide","display_name":"Computational study on nature of transition structure for oxygen transfer from dioxirane and carbonyloxide","publication_year":1998,"publication_date":"1998-09-01","ids":{"openalex":"https://openalex.org/W2073626882","doi":"https://doi.org/10.1002/(sici)1096-987x(199809)19:12<1353::aid-jcc4>3.0.co;2-h","mag":"2073626882"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199809)19:12<1353::aid-jcc4>3.0.co;2-h","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199809)19:12<1353::aid-jcc4>3.0.co;2-h","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"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/A5072079634","display_name":"Anwar G. Baboul","orcid":null},"institutions":[{"id":"https://openalex.org/I185443292","display_name":"Wayne State University","ror":"https://ror.org/01070mq45","country_code":"US","type":"education","lineage":["https://openalex.org/I185443292"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Anwar G. Baboul","raw_affiliation_strings":["Department of Chemistry, Wayne State University, Detroit, Michigan","Department of Chemistry, Wayne State University Detroit, Michigan,"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Wayne State University, Detroit, Michigan","institution_ids":["https://openalex.org/I185443292"]},{"raw_affiliation_string":"Department of Chemistry, Wayne State University Detroit, Michigan,","institution_ids":["https://openalex.org/I185443292"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072645125","display_name":"H. Bernhard Schlegel","orcid":"https://orcid.org/0000-0001-7114-2821"},"institutions":[{"id":"https://openalex.org/I185443292","display_name":"Wayne State University","ror":"https://ror.org/01070mq45","country_code":"US","type":"education","lineage":["https://openalex.org/I185443292"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"H. Bernhard Schlegel","raw_affiliation_strings":["Department of Chemistry, Wayne State University, Detroit, Michigan","Department of Chemistry, Wayne State University Detroit, Michigan,"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Wayne State University, Detroit, Michigan","institution_ids":["https://openalex.org/I185443292"]},{"raw_affiliation_string":"Department of Chemistry, Wayne State University Detroit, Michigan,","institution_ids":["https://openalex.org/I185443292"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110054758","display_name":"Mikhail N. Glukhovtsev","orcid":null},"institutions":[{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mikhail N. Glukhovtsev","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware","Dept. of Chemistry and Biochemistry, University of Delaware, Newark, Delaware"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware","institution_ids":["https://openalex.org/I86501945"]},{"raw_affiliation_string":"Dept. of Chemistry and Biochemistry, University of Delaware, Newark, Delaware","institution_ids":["https://openalex.org/I86501945"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5059345581","display_name":"Robert D. Bach","orcid":"https://orcid.org/0000-0002-7331-5279"},"institutions":[{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Robert D. Bach","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware","Dept. of Chemistry and Biochemistry, University of Delaware, Newark, Delaware"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware","institution_ids":["https://openalex.org/I86501945"]},{"raw_affiliation_string":"Dept. of Chemistry and Biochemistry, University of Delaware, Newark, Delaware","institution_ids":["https://openalex.org/I86501945"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5059345581"],"corresponding_institution_ids":["https://openalex.org/I86501945"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":4.8769031,"has_fulltext":false,"cited_by_count":34,"citation_normalized_percentile":{"value":0.95784049,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":96},"biblio":{"volume":"19","issue":"12","first_page":"1353","last_page":"1369"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12893","display_name":"Organic Chemistry Cycloaddition Reactions","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12893","display_name":"Organic Chemistry Cycloaddition Reactions","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/T12191","display_name":"Chemical Reaction Mechanisms","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9987999796867371,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/dioxirane","display_name":"Dioxirane","score":0.9819670915603638},{"id":"https://openalex.org/keywords/dimethyldioxirane","display_name":"Dimethyldioxirane","score":0.9442007541656494},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.8658997416496277},{"id":"https://openalex.org/keywords/reactivity","display_name":"Reactivity (psychology)","score":0.7495617270469666},{"id":"https://openalex.org/keywords/trimethylamine","display_name":"Trimethylamine","score":0.5477398037910461},{"id":"https://openalex.org/keywords/transition-state","display_name":"Transition state","score":0.44973838329315186},{"id":"https://openalex.org/keywords/medicinal-chemistry","display_name":"Medicinal chemistry","score":0.41964539885520935},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.37983769178390503},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.343999981880188},{"id":"https://openalex.org/keywords/photochemistry","display_name":"Photochemistry","score":0.33904969692230225},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.336211234331131},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.14688780903816223}],"concepts":[{"id":"https://openalex.org/C2776130953","wikidata":"https://www.wikidata.org/wiki/Q905942","display_name":"Dioxirane","level":2,"score":0.9819670915603638},{"id":"https://openalex.org/C2777261567","wikidata":"https://www.wikidata.org/wiki/Q762482","display_name":"Dimethyldioxirane","level":2,"score":0.9442007541656494},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8658997416496277},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.7495617270469666},{"id":"https://openalex.org/C2776149385","wikidata":"https://www.wikidata.org/wiki/Q423953","display_name":"Trimethylamine","level":2,"score":0.5477398037910461},{"id":"https://openalex.org/C89031862","wikidata":"https://www.wikidata.org/wiki/Q906964","display_name":"Transition state","level":3,"score":0.44973838329315186},{"id":"https://openalex.org/C155647269","wikidata":"https://www.wikidata.org/wiki/Q243455","display_name":"Medicinal chemistry","level":1,"score":0.41964539885520935},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.37983769178390503},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.343999981880188},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.33904969692230225},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.336211234331131},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.14688780903816223},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"id":"https://openalex.org/C204787440","wikidata":"https://www.wikidata.org/wiki/Q188504","display_name":"Alternative medicine","level":2,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199809)19:12<1353::aid-jcc4>3.0.co;2-h","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199809)19:12<1353::aid-jcc4>3.0.co;2-h","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6","score":0.6800000071525574}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W1565323184","https://openalex.org/W1653338438","https://openalex.org/W1972778812","https://openalex.org/W1981853818","https://openalex.org/W1991498763","https://openalex.org/W1993580168","https://openalex.org/W1993717592","https://openalex.org/W1994821533","https://openalex.org/W1998250932","https://openalex.org/W2017043149","https://openalex.org/W2018986661","https://openalex.org/W2023000799","https://openalex.org/W2030019566","https://openalex.org/W2031427860","https://openalex.org/W2031488855","https://openalex.org/W2034515987","https://openalex.org/W2034985446","https://openalex.org/W2035269596","https://openalex.org/W2036013317","https://openalex.org/W2041649965","https://openalex.org/W2049849545","https://openalex.org/W2054483983","https://openalex.org/W2056323946","https://openalex.org/W2058792986","https://openalex.org/W2062693376","https://openalex.org/W2063366716","https://openalex.org/W2065050309","https://openalex.org/W2076833660","https://openalex.org/W2077655725","https://openalex.org/W2082021447","https://openalex.org/W2085917192","https://openalex.org/W2092587182","https://openalex.org/W2095474273","https://openalex.org/W2116135104","https://openalex.org/W2116302310","https://openalex.org/W2133524519","https://openalex.org/W2158187378","https://openalex.org/W2169655552","https://openalex.org/W2313614050","https://openalex.org/W2316190138","https://openalex.org/W2951508290","https://openalex.org/W2952779520"],"related_works":["https://openalex.org/W4243325596","https://openalex.org/W2042377504","https://openalex.org/W1992943929","https://openalex.org/W2951585956","https://openalex.org/W2040948949","https://openalex.org/W1982816766","https://openalex.org/W1982036314","https://openalex.org/W2951703787","https://openalex.org/W2057573878","https://openalex.org/W2056323946"],"abstract_inverted_index":{"The":[0,34,61,84,108,168,190],"relative":[1],"reactivity":[2,85,172],"of":[3,6,32,50,82,86,97,116,155],"a":[4],"series":[5],"nucleophiles":[7],"that":[8,96,130],"includes":[9],"ethylene,":[10],"sulfides,":[11],"sulfoxides,":[12],"amines,":[13],"and":[14,20,29,104,157,184,206],"phosphines":[15,158],"toward":[16,88],"dioxirane,":[17],"dimethyldioxirane,":[18],"carbonyloxide":[19],"dimethylcarbonyloxide":[21],"has":[22],"been":[23],"examined":[24,142],"at":[25,125,203],"the":[26,37,48,55,58,71,77,80,101,114,126,138,149,153,181,195,204],"MP4/6-31G*//MP2/6-31G*,":[27],"QCISD(T)/6-31G*//MP2/6-31G*,":[28],"B3-LYP/6-31G*":[30],"levels":[31],"theory.":[33],"barriers":[35,63,78,151,192],"for":[36,47,54,64,70,79,113,131,152,173],"oxidations":[38,56,72],"with":[39,57,73,166],"dimethyldioxirane":[40,89],"are":[41,66],"higher":[42,122],"(up":[43],"to":[44,92,95,118,135,161],"2.5":[45],"kcal/mol":[46,124],"oxidation":[49,62,81,115,154,174,191],"H2S)":[51],"than":[52,68,129,200],"those":[53,69,201],"parent":[59],"dioxirane.":[60],"dioxirane":[65,176],"larger":[67],"peroxyformic":[74],"acid,":[75],"except":[76],"sulfoxides.":[83],"dimethylsulfide":[87],"was":[90,121,177],"found":[91,160],"be":[93,162],"comparable":[94],"dimethylsulfoxide":[98],"both":[99],"in":[100,105,163,171,180,188],"gas":[102,110,182],"phase":[103,111],"solution":[106],"(chloroform).":[107],"classical":[109],"barrier":[112],"trimethylamine":[117,119],"oxide":[120],"(6.3":[123],"MP4//MP2/6-31G*":[127],"level)":[128],"oxygen":[132],"atom":[133],"transfer":[134],"trimethylphosphine.":[136],"When":[137],"transition":[139],"states":[140],"were":[141,159,198],"by":[143,175],"self-consistent":[144],"reaction":[145],"field":[146],"(SCRF)":[147],"methods,":[148],"predicted":[150],"amines":[156],"good":[164],"agreement":[165],"experiment.":[167],"general":[169],"trend":[170],"R2S\u2248R2SO,":[178,185],"R3P>R3N":[179],"phase,":[183],"R3N\u2248R3P":[186],"(R=Me)":[187],"solution.":[189],"calculated":[193],"using":[194],"B3-LYP":[196],"functional":[197],"lower":[199],"computed":[202],"MP4":[205],"QCISD(T)":[207],"levels.":[208],"\u00a9":[209],"1998":[210,221],"John":[211],"Wiley":[212],"&":[213],"Sons,":[214],"Inc.":[215],"J":[216],"Comput":[217],"Chem":[218],"19:":[219],"1353\u20131369,":[220]},"counts_by_year":[{"year":2016,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}