{"id":"https://openalex.org/W2088084374","doi":"https://doi.org/10.1002/(sici)1096-987x(19960115)17:1<30::aid-jcc3>3.0.co;2-1","title":"Superacidity of neutral Br\ufffdnsted acids in gas phase","display_name":"Superacidity of neutral Br\ufffdnsted acids in gas phase","publication_year":1996,"publication_date":"1996-01-15","ids":{"openalex":"https://openalex.org/W2088084374","doi":"https://doi.org/10.1002/(sici)1096-987x(19960115)17:1<30::aid-jcc3>3.0.co;2-1","mag":"2088084374"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19960115)17:1<30::aid-jcc3>3.0.co;2-1","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19960115)17:1<30::aid-jcc3>3.0.co;2-1","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/A5037286628","display_name":"Peeter Burk","orcid":"https://orcid.org/0000-0001-5503-664X"},"institutions":[{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE"],"is_corresponding":true,"raw_author_name":"Peeter Burk","raw_affiliation_strings":["Institute of Chemical Physics, Tartu University, EE2400 Tartu, Estonia","Institute of Chemical Physics, Tartu University, EE2400,Tartu,Estonia"],"affiliations":[{"raw_affiliation_string":"Institute of Chemical Physics, Tartu University, EE2400 Tartu, Estonia","institution_ids":["https://openalex.org/I56085075"]},{"raw_affiliation_string":"Institute of Chemical Physics, Tartu University, EE2400,Tartu,Estonia","institution_ids":["https://openalex.org/I56085075"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088731453","display_name":"Ilmar A. Koppel","orcid":null},"institutions":[{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE"],"is_corresponding":false,"raw_author_name":"Ilmar A. Koppel","raw_affiliation_strings":["Institute of Chemical Physics, Tartu University, EE2400 Tartu, Estonia","Institute of Chemical Physics, Tartu University, EE2400,Tartu,Estonia"],"affiliations":[{"raw_affiliation_string":"Institute of Chemical Physics, Tartu University, EE2400 Tartu, Estonia","institution_ids":["https://openalex.org/I56085075"]},{"raw_affiliation_string":"Institute of Chemical Physics, Tartu University, EE2400,Tartu,Estonia","institution_ids":["https://openalex.org/I56085075"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053423402","display_name":"Ivar Koppel","orcid":null},"institutions":[{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE"],"is_corresponding":false,"raw_author_name":"Ivar Koppel","raw_affiliation_strings":["Institute of Chemical Physics, Tartu University, EE2400 Tartu, Estonia","Institute of Chemical Physics, Tartu University, EE2400,Tartu,Estonia"],"affiliations":[{"raw_affiliation_string":"Institute of Chemical Physics, Tartu University, EE2400 Tartu, Estonia","institution_ids":["https://openalex.org/I56085075"]},{"raw_affiliation_string":"Institute of Chemical Physics, Tartu University, EE2400,Tartu,Estonia","institution_ids":["https://openalex.org/I56085075"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030015564","display_name":"L. M. YAGUPOL'SKII","orcid":null},"institutions":[{"id":"https://openalex.org/I4210138712","display_name":"Institute of Organic Chemistry","ror":"https://ror.org/03t5hbz89","country_code":"UA","type":"facility","lineage":["https://openalex.org/I149851306","https://openalex.org/I4210138712"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"Lev M. Yagupolskii","raw_affiliation_strings":["Institute of Organic Chemistry, Academy of Sciences of Ukrainian Republic, Kiev, Ukraine"],"affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry, Academy of Sciences of Ukrainian Republic, Kiev, Ukraine","institution_ids":["https://openalex.org/I4210138712"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5113779377","display_name":"Robert W. Taft","orcid":null},"institutions":[{"id":"https://openalex.org/I204250578","display_name":"University of California, Irvine","ror":"https://ror.org/04gyf1771","country_code":"US","type":"education","lineage":["https://openalex.org/I204250578"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Robert W. Taft","raw_affiliation_strings":["Department of Chemistry, University of California at Irvine, Irvine, California 92717"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of California at Irvine, Irvine, California 92717","institution_ids":["https://openalex.org/I204250578"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5037286628"],"corresponding_institution_ids":["https://openalex.org/I56085075"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.1267,"has_fulltext":false,"cited_by_count":45,"citation_normalized_percentile":{"value":0.74352879,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"17","issue":"1","first_page":"30","last_page":"41"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":0.9951000213623047,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":0.9951000213623047,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T11878","display_name":"Solid-state spectroscopy and crystallography","score":0.9908999800682068,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12358","display_name":"Thermal and Kinetic Analysis","score":0.989799976348877,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.8022319674491882},{"id":"https://openalex.org/keywords/double-bond","display_name":"Double bond","score":0.7585785388946533},{"id":"https://openalex.org/keywords/gas-phase","display_name":"Gas phase","score":0.717748761177063},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.6592491865158081},{"id":"https://openalex.org/keywords/br\u00f8nsted\u2013lowry-acid\u2013base-theory","display_name":"Br\u00f8nsted\u2013Lowry acid\u2013base theory","score":0.6204419732093811},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5078688263893127},{"id":"https://openalex.org/keywords/oxygen","display_name":"Oxygen","score":0.4698587656021118},{"id":"https://openalex.org/keywords/phase","display_name":"Phase (matter)","score":0.46767672896385193},{"id":"https://openalex.org/keywords/oxygen-atom","display_name":"Oxygen atom","score":0.46712714433670044},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.27140045166015625},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.2565399408340454},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.23060521483421326},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.22377651929855347}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8022319674491882},{"id":"https://openalex.org/C68381374","wikidata":"https://www.wikidata.org/wiki/Q258652","display_name":"Double bond","level":2,"score":0.7585785388946533},{"id":"https://openalex.org/C3020013744","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Gas phase","level":2,"score":0.717748761177063},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.6592491865158081},{"id":"https://openalex.org/C79878483","wikidata":"https://www.wikidata.org/wiki/Q556036","display_name":"Br\u00f8nsted\u2013Lowry acid\u2013base theory","level":3,"score":0.6204419732093811},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5078688263893127},{"id":"https://openalex.org/C540031477","wikidata":"https://www.wikidata.org/wiki/Q629","display_name":"Oxygen","level":2,"score":0.4698587656021118},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.46767672896385193},{"id":"https://openalex.org/C2994492776","wikidata":"https://www.wikidata.org/wiki/Q629","display_name":"Oxygen atom","level":3,"score":0.46712714433670044},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.27140045166015625},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2565399408340454},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.23060521483421326},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.22377651929855347}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19960115)17:1<30::aid-jcc3>3.0.co;2-1","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19960115)17:1<30::aid-jcc3>3.0.co;2-1","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","score":0.4399999976158142,"id":"https://metadata.un.org/sdg/6"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":29,"referenced_works":["https://openalex.org/W1582796594","https://openalex.org/W1974997066","https://openalex.org/W1976106600","https://openalex.org/W1981814839","https://openalex.org/W1982252724","https://openalex.org/W1987991292","https://openalex.org/W1996889227","https://openalex.org/W2000836920","https://openalex.org/W2005575886","https://openalex.org/W2007508017","https://openalex.org/W2013747094","https://openalex.org/W2018555722","https://openalex.org/W2027486476","https://openalex.org/W2033365705","https://openalex.org/W2038321571","https://openalex.org/W2041428280","https://openalex.org/W2064927965","https://openalex.org/W2068257246","https://openalex.org/W2077973224","https://openalex.org/W2080662916","https://openalex.org/W2081340748","https://openalex.org/W2082923821","https://openalex.org/W2127336290","https://openalex.org/W2155358697","https://openalex.org/W2501521602","https://openalex.org/W2950181872","https://openalex.org/W2951342555","https://openalex.org/W4210858769","https://openalex.org/W4244164891"],"related_works":["https://openalex.org/W2950488770","https://openalex.org/W2519485243","https://openalex.org/W2526470871","https://openalex.org/W2317000000","https://openalex.org/W2033636680","https://openalex.org/W2119320279","https://openalex.org/W3034441607","https://openalex.org/W4225390082","https://openalex.org/W4220998664","https://openalex.org/W1551300700"],"abstract_inverted_index":{"Quantum":[0],"chemical":[1],"calculations":[2],"of":[3,32,51,84,93,97,110,120,133],"potentially":[4],"superacidic":[5,122,135],"neutral":[6],"Br\u00f6nsted":[7],"acids":[8],"were":[9,124,137],"carried":[10],"out":[11],"using":[12],"the":[13,20,28,82,91],"PM3":[14,21,129],"method.":[15,130],"It":[16],"was":[17],"shown":[18],"that":[19],"method":[22],"can":[23],"be":[24,103],"used":[25],"to":[26,73,102],"predict":[27],"gas":[29],"phase":[30],"acidities":[31,96],"acidic":[33],"compounds":[34,52,99],"only":[35],"if":[36],"empirical":[37],"corrections":[38],"are":[39,100],"made.":[40],"A":[41],"strong":[42],"acidifying":[43],"effect":[44],"is":[45,58,71],"predicted":[46,101],"for":[47,67],"a":[48],"new":[49],"family":[50],"in":[53,75,81,90],"which":[54],"an":[55,61],"sp2":[56],"oxygen":[57],"substituted":[59],"by":[60,78,87,107,114,128,141],"(DOUBLE":[62,111,115],"BOND)":[63,112,116],"NSO2CF3":[64],"group.":[65],"So,":[66],"example,":[68],"such":[69,98],"replacement":[70],"expected":[72],"result":[74],"acid":[76],"strengthening":[77],"47.5":[79],"kcal/mol":[80,89],"case":[83,92],"CH3CHO":[85],"and":[86],"22.7":[88],"CF3SO2OH.":[94],"The":[95,118,131],"increased":[104],"further":[105],"(nonadditively)":[106],"stepwise":[108],"replacements":[109],"O":[113],"NSO2CF3.":[117],"geometries":[119,132],"known":[121],"systems":[123,136],"reproduced":[125],"quite":[126],"well":[127],"several":[134],"analyzed.":[138],"\u00a9":[139],"1996":[140],"John":[142],"Wiley":[143],"&":[144],"Sons,":[145],"Inc.":[146]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}