{"id":"https://openalex.org/W1999016002","doi":"https://doi.org/10.1002/jcc.540150203","title":"Conformation and reactivity of \u03b1\u2010oxo\u2010ketenes: <i>Ab initio</i> and semiempirical (AM1, PM3) calculations","display_name":"Conformation and reactivity of \u03b1\u2010oxo\u2010ketenes: <i>Ab initio</i> and semiempirical (AM1, PM3) calculations","publication_year":1994,"publication_date":"1994-02-01","ids":{"openalex":"https://openalex.org/W1999016002","doi":"https://doi.org/10.1002/jcc.540150203","mag":"1999016002"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540150203","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150203","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/A5038401429","display_name":"Rudolf Janoschek","orcid":null},"institutions":[{"id":"https://openalex.org/I15766117","display_name":"University of Graz","ror":"https://ror.org/01faaaf77","country_code":"AT","type":"education","lineage":["https://openalex.org/I15766117"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Rudolf Janoschek","raw_affiliation_strings":["Institut fu\u0308r Theoretische Chemie, Mozartgasse 14, Heinrichstr. 28, Karl-Franzens-Universita\u0308t Graz, A-8010 Graz, Austria","Institut f\u00fcr Theoretische Chemie, Mozartgasse 14, Heinrichstr. 28, Karl-Franzens-Universit\u00e4t Graz, A-8010 Graz, Austria"],"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Theoretische Chemie, Mozartgasse 14, Heinrichstr. 28, Karl-Franzens-Universita\u0308t Graz, A-8010 Graz, Austria","institution_ids":["https://openalex.org/I15766117"]},{"raw_affiliation_string":"Institut f\u00fcr Theoretische Chemie, Mozartgasse 14, Heinrichstr. 28, Karl-Franzens-Universit\u00e4t Graz, A-8010 Graz, Austria","institution_ids":["https://openalex.org/I15766117"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067724677","display_name":"Walter M. F. Fabian","orcid":null},"institutions":[{"id":"https://openalex.org/I15766117","display_name":"University of Graz","ror":"https://ror.org/01faaaf77","country_code":"AT","type":"education","lineage":["https://openalex.org/I15766117"]}],"countries":["AT"],"is_corresponding":true,"raw_author_name":"Walter M. F. Fabian","raw_affiliation_strings":["Institut fu\u0308r Organische Chemie, Heinrichstr. 28, Karl-Franzens-Universita\u0308t Graz, A-8010 Graz, Austria","Institut f\u00fcr Organische Chemie, Heinrichstr. 28, Karl-Franzens-Universit\u00e4t Graz, A-8010 Graz, Austria"],"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Organische Chemie, Heinrichstr. 28, Karl-Franzens-Universita\u0308t Graz, A-8010 Graz, Austria","institution_ids":["https://openalex.org/I15766117"]},{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie, Heinrichstr. 28, Karl-Franzens-Universit\u00e4t Graz, A-8010 Graz, Austria","institution_ids":["https://openalex.org/I15766117"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048794282","display_name":"G. Kollenz","orcid":null},"institutions":[{"id":"https://openalex.org/I15766117","display_name":"University of Graz","ror":"https://ror.org/01faaaf77","country_code":"AT","type":"education","lineage":["https://openalex.org/I15766117"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Gert Kollenz","raw_affiliation_strings":["Institut fu\u0308r Organische Chemie, Heinrichstr. 28, Karl-Franzens-Universita\u0308t Graz, A-8010 Graz, Austria","Institut f\u00fcr Organische Chemie, Heinrichstr. 28, Karl-Franzens-Universit\u00e4t Graz, A-8010 Graz, Austria"],"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Organische Chemie, Heinrichstr. 28, Karl-Franzens-Universita\u0308t Graz, A-8010 Graz, Austria","institution_ids":["https://openalex.org/I15766117"]},{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie, Heinrichstr. 28, Karl-Franzens-Universit\u00e4t Graz, A-8010 Graz, Austria","institution_ids":["https://openalex.org/I15766117"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5063134639","display_name":"C. Oliver Kappe","orcid":"https://orcid.org/0000-0003-2983-6007"},"institutions":[{"id":"https://openalex.org/I15766117","display_name":"University of Graz","ror":"https://ror.org/01faaaf77","country_code":"AT","type":"education","lineage":["https://openalex.org/I15766117"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"C. Oliver Kappe","raw_affiliation_strings":["Institut fu\u0308r Organische Chemie, Heinrichstr. 28, Karl-Franzens-Universita\u0308t Graz, A-8010 Graz, Austria","Institut f\u00fcr Organische Chemie, Heinrichstr. 28, Karl-Franzens-Universit\u00e4t Graz, A-8010 Graz, Austria"],"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Organische Chemie, Heinrichstr. 28, Karl-Franzens-Universita\u0308t Graz, A-8010 Graz, Austria","institution_ids":["https://openalex.org/I15766117"]},{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie, Heinrichstr. 28, Karl-Franzens-Universit\u00e4t Graz, A-8010 Graz, Austria","institution_ids":["https://openalex.org/I15766117"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5067724677"],"corresponding_institution_ids":["https://openalex.org/I15766117"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.9837,"has_fulltext":false,"cited_by_count":15,"citation_normalized_percentile":{"value":0.83064319,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"15","issue":"2","first_page":"132","last_page":"143"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13876","display_name":"Chemical synthesis and pharmacological studies","score":0.9998999834060669,"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/T13876","display_name":"Chemical synthesis and pharmacological studies","score":0.9998999834060669,"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/T13208","display_name":"Synthesis of heterocyclic compounds","score":0.9994999766349792,"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/T12893","display_name":"Organic Chemistry Cycloaddition Reactions","score":0.9994000196456909,"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/conformational-isomerism","display_name":"Conformational isomerism","score":0.8437647819519043},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.7796321511268616},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7682664394378662},{"id":"https://openalex.org/keywords/ketene","display_name":"Ketene","score":0.7584538459777832},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.659684419631958},{"id":"https://openalex.org/keywords/steric-effects","display_name":"Steric effects","score":0.6109347939491272},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5743707418441772},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.5036281943321228},{"id":"https://openalex.org/keywords/reactivity","display_name":"Reactivity (psychology)","score":0.4405181407928467},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.21423855423927307},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.09005501866340637}],"concepts":[{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.8437647819519043},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.7796321511268616},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7682664394378662},{"id":"https://openalex.org/C2778874822","wikidata":"https://www.wikidata.org/wiki/Q368158","display_name":"Ketene","level":2,"score":0.7584538459777832},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.659684419631958},{"id":"https://openalex.org/C201194858","wikidata":"https://www.wikidata.org/wiki/Q898238","display_name":"Steric effects","level":2,"score":0.6109347939491272},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5743707418441772},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.5036281943321228},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.4405181407928467},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.21423855423927307},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09005501866340637},{"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/jcc.540150203","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150203","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":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":23,"referenced_works":["https://openalex.org/W1516530682","https://openalex.org/W1965958260","https://openalex.org/W1986440870","https://openalex.org/W1993603176","https://openalex.org/W1995087366","https://openalex.org/W2024542162","https://openalex.org/W2034930851","https://openalex.org/W2037398234","https://openalex.org/W2041263874","https://openalex.org/W2047659585","https://openalex.org/W2054379683","https://openalex.org/W2077973224","https://openalex.org/W2105584132","https://openalex.org/W2106774307","https://openalex.org/W2127336290","https://openalex.org/W2140523526","https://openalex.org/W2164380099","https://openalex.org/W2165851307","https://openalex.org/W2170626470","https://openalex.org/W2949921045","https://openalex.org/W2951606148","https://openalex.org/W2952439249","https://openalex.org/W2953385733"],"related_works":["https://openalex.org/W2031111545","https://openalex.org/W2072546614","https://openalex.org/W2330987168","https://openalex.org/W2084558090","https://openalex.org/W2051687981","https://openalex.org/W2094106209","https://openalex.org/W2037641729","https://openalex.org/W2092329732","https://openalex.org/W2089472288","https://openalex.org/W1985826608"],"abstract_inverted_index":{"Abstract":[0],"Ab":[1,92],"initio":[2,93],"MP2/6\u201031G*//MP2/6\u201031G*":[3],"and":[4,7,25,71,95,110],"semiempirical":[5],"AM1":[6,118],"PM3":[8,74,96],"calculations":[9],"on":[10],"a":[11,106],"series":[12],"of":[13,46,80,102],"differently":[14],"substituted":[15],"\u03b1\u2010oxo\u2010ketenes":[16],"are":[17,34],"used":[18],"to":[19,36,53,56,69,86,100],"investigate":[20],"E":[21,41,112],"/":[22],"Z":[23],"\u2010isomerism":[24],"rotational":[26],"barriers":[27],"in":[28,77],"these":[29,47],"molecules.":[30],"Sterically":[31],"crowded":[32,82],"derivatives":[33,48],"found":[35,85],"exist":[37],"solely":[38],"as":[39],"s\u2010":[40,111],"conformers.":[42,113],"The":[43],"unusual":[44],"stability":[45],"thus":[49],"can":[50],"be":[51,87,101],"attributed":[52],"their":[54],"inability":[55],"adopt":[57],"the":[58,63,73,78,117],"s\u2010Z":[59,109],"conformation":[60],"required":[61],"for":[62,105],"normal":[64],"\u03b1\u2010oxo\u2010ketene":[65],"reactions.":[66],"With":[67],"respect":[68],"structures":[70],"energies,":[72],"method":[75,119],"(especially":[76],"case":[79],"highly":[81],"molecules)":[83],"is":[84],"less":[88,121],"reliable":[89],"than":[90],"AM1.":[91],"HF/3\u201021G":[94],"vibrational":[97],"frequencies":[98],"appear":[99],"sufficient":[103],"accuracy":[104],"distinction":[107],"between":[108],"In":[114],"this":[115],"respect,":[116],"appears":[120],"reliable.":[122],"\u00a9":[123],"1994":[124],"by":[125],"John":[126],"Wiley":[127],"&amp;":[128],"Sons,":[129],"Inc.":[130]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
