{"id":"https://openalex.org/W2042495548","doi":"https://doi.org/10.1002/jcc.540140203","title":"Rapid empirical calculation of the first (<i>n</i> or \u03c0) ionization potential of organic molecules","display_name":"Rapid empirical calculation of the first (<i>n</i> or \u03c0) ionization potential of organic molecules","publication_year":1993,"publication_date":"1993-02-01","ids":{"openalex":"https://openalex.org/W2042495548","doi":"https://doi.org/10.1002/jcc.540140203","mag":"2042495548"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540140203","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140203","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/A5024696858","display_name":"W. Hanebeck","orcid":null},"institutions":[{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"W. Hanebeck","raw_affiliation_strings":["Organisch-chemisches Institut, Technische Universita\u0308t Mu\u0308nchen, D-8046 Garching, Germany","Organisch-chemisches Institut Technische Universit\u00e4t M\u00fcnchen D-8046 Garching, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Organisch-chemisches Institut, Technische Universita\u0308t Mu\u0308nchen, D-8046 Garching, Germany","institution_ids":["https://openalex.org/I62916508"]},{"raw_affiliation_string":"Organisch-chemisches Institut Technische Universit\u00e4t M\u00fcnchen D-8046 Garching, Germany","institution_ids":["https://openalex.org/I62916508"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5038599370","display_name":"Johann Gasteiger","orcid":"https://orcid.org/0000-0003-2036-7144"},"institutions":[{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"J. Gasteiger","raw_affiliation_strings":["Organisch-chemisches Institut, Technische Universita\u0308t Mu\u0308nchen, D-8046 Garching, Germany","Organisch-chemisches Institut Technische Universit\u00e4t M\u00fcnchen D-8046 Garching, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Organisch-chemisches Institut, Technische Universita\u0308t Mu\u0308nchen, D-8046 Garching, Germany","institution_ids":["https://openalex.org/I62916508"]},{"raw_affiliation_string":"Organisch-chemisches Institut Technische Universit\u00e4t M\u00fcnchen D-8046 Garching, Germany","institution_ids":["https://openalex.org/I62916508"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5038599370"],"corresponding_institution_ids":["https://openalex.org/I62916508"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.2493,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.50669404,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"14","issue":"2","first_page":"138","last_page":"154"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9994999766349792,"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"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9994999766349792,"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"}},{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9988999962806702,"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/polarizability","display_name":"Polarizability","score":0.9054164886474609},{"id":"https://openalex.org/keywords/ionization","display_name":"Ionization","score":0.7681868076324463},{"id":"https://openalex.org/keywords/electronegativity","display_name":"Electronegativity","score":0.7443529963493347},{"id":"https://openalex.org/keywords/ionization-energy","display_name":"Ionization energy","score":0.7126116156578064},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6865617632865906},{"id":"https://openalex.org/keywords/organic-molecules","display_name":"Organic molecules","score":0.6332113742828369},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.6236392259597778},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4699324071407318},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.45713838934898376},{"id":"https://openalex.org/keywords/electron","display_name":"Electron","score":0.43598711490631104},{"id":"https://openalex.org/keywords/table","display_name":"Table (database)","score":0.4215497374534607},{"id":"https://openalex.org/keywords/atomic-orbital","display_name":"Atomic orbital","score":0.41189679503440857},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.323161244392395},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.32019510865211487},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.14394614100456238},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.14028921723365784},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.10317790508270264}],"concepts":[{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.9054164886474609},{"id":"https://openalex.org/C198291218","wikidata":"https://www.wikidata.org/wiki/Q190382","display_name":"Ionization","level":3,"score":0.7681868076324463},{"id":"https://openalex.org/C177293861","wikidata":"https://www.wikidata.org/wiki/Q78974","display_name":"Electronegativity","level":2,"score":0.7443529963493347},{"id":"https://openalex.org/C147192597","wikidata":"https://www.wikidata.org/wiki/Q483769","display_name":"Ionization energy","level":4,"score":0.7126116156578064},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6865617632865906},{"id":"https://openalex.org/C2984497647","wikidata":"https://www.wikidata.org/wiki/Q174211","display_name":"Organic molecules","level":3,"score":0.6332113742828369},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6236392259597778},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4699324071407318},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.45713838934898376},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.43598711490631104},{"id":"https://openalex.org/C45235069","wikidata":"https://www.wikidata.org/wiki/Q278425","display_name":"Table (database)","level":2,"score":0.4215497374534607},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.41189679503440857},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.323161244392395},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.32019510865211487},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.14394614100456238},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.14028921723365784},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.10317790508270264},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540140203","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140203","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":115,"referenced_works":["https://openalex.org/W29685155","https://openalex.org/W104266381","https://openalex.org/W135193307","https://openalex.org/W1490194905","https://openalex.org/W1510805945","https://openalex.org/W1516948012","https://openalex.org/W1524673207","https://openalex.org/W1526658949","https://openalex.org/W1569944243","https://openalex.org/W1580043006","https://openalex.org/W1596800298","https://openalex.org/W1965566074","https://openalex.org/W1965894098","https://openalex.org/W1970531249","https://openalex.org/W1972657657","https://openalex.org/W1973347500","https://openalex.org/W1975316895","https://openalex.org/W1980731054","https://openalex.org/W1981067224","https://openalex.org/W1981872312","https://openalex.org/W1982152302","https://openalex.org/W1984215707","https://openalex.org/W1984552828","https://openalex.org/W1987257884","https://openalex.org/W1987809890","https://openalex.org/W1991413534","https://openalex.org/W1991760810","https://openalex.org/W1993089858","https://openalex.org/W1993669911","https://openalex.org/W1994228796","https://openalex.org/W1995702901","https://openalex.org/W1997553879","https://openalex.org/W1998142101","https://openalex.org/W1998187865","https://openalex.org/W1998276844","https://openalex.org/W1999094613","https://openalex.org/W1999770706","https://openalex.org/W1999969709","https://openalex.org/W2000068142","https://openalex.org/W2002555828","https://openalex.org/W2002931552","https://openalex.org/W2003664326","https://openalex.org/W2006120983","https://openalex.org/W2008517160","https://openalex.org/W2009271105","https://openalex.org/W2009290749","https://openalex.org/W2011087524","https://openalex.org/W2013691633","https://openalex.org/W2015238077","https://openalex.org/W2018070476","https://openalex.org/W2020720417","https://openalex.org/W2021077644","https://openalex.org/W2022737610","https://openalex.org/W2028350447","https://openalex.org/W2029391053","https://openalex.org/W2034239515","https://openalex.org/W2035814048","https://openalex.org/W2035994569","https://openalex.org/W2036708683","https://openalex.org/W2038230144","https://openalex.org/W2038885238","https://openalex.org/W2041357383","https://openalex.org/W2043026140","https://openalex.org/W2046334198","https://openalex.org/W2047019898","https://openalex.org/W2047061874","https://openalex.org/W2052030372","https://openalex.org/W2052731351","https://openalex.org/W2057545330","https://openalex.org/W2058611225","https://openalex.org/W2059023315","https://openalex.org/W2063218347","https://openalex.org/W2063248666","https://openalex.org/W2066098247","https://openalex.org/W2066269270","https://openalex.org/W2067488616","https://openalex.org/W2068598553","https://openalex.org/W2069010952","https://openalex.org/W2069656732","https://openalex.org/W2072040431","https://openalex.org/W2073988645","https://openalex.org/W2074464220","https://openalex.org/W2075827813","https://openalex.org/W2076193124","https://openalex.org/W2080589572","https://openalex.org/W2080976983","https://openalex.org/W2084148242","https://openalex.org/W2084241767","https://openalex.org/W2084651096","https://openalex.org/W2088858632","https://openalex.org/W2091017648","https://openalex.org/W2095384306","https://openalex.org/W2095431018","https://openalex.org/W2097124115","https://openalex.org/W2103594174","https://openalex.org/W2111685783","https://openalex.org/W2115718182","https://openalex.org/W2138470006","https://openalex.org/W2138495458","https://openalex.org/W2143568870","https://openalex.org/W2151186617","https://openalex.org/W2165087316","https://openalex.org/W2176513622","https://openalex.org/W2322412168","https://openalex.org/W2328775953","https://openalex.org/W2937178447","https://openalex.org/W2949757642","https://openalex.org/W2952140440","https://openalex.org/W2952223743","https://openalex.org/W2952419999","https://openalex.org/W2952759656","https://openalex.org/W3005225923","https://openalex.org/W3012942456","https://openalex.org/W4246805464","https://openalex.org/W4255582899"],"related_works":["https://openalex.org/W2070783839","https://openalex.org/W1976871686","https://openalex.org/W2084576065","https://openalex.org/W1564346012","https://openalex.org/W2074155024","https://openalex.org/W335002996","https://openalex.org/W2474072456","https://openalex.org/W2037575074","https://openalex.org/W2008812412","https://openalex.org/W4316810116"],"abstract_inverted_index":{"Abstract":[0],"The":[1,79],"first":[2,57],"ionization":[3,58,92],"potential":[4,93],"of":[5,35,50,76,94],"an":[6,95],"organic":[7,77,96],"molecule":[8],"containing":[9],"electrons":[10],"in":[11],"nonbonding":[12],"or":[13],"\u03c0\u2010type":[14],"molecular":[15],"orbitals":[16],"can":[17],"rapidly":[18],"be":[19],"calculated":[20,46],"using":[21],"parameters":[22,29],"describing":[23],"physical":[24],"and":[25,39,41,43],"chemical":[26],"effects.":[27],"These":[28],"include":[30],"effective":[31],"polarizability,":[32],"resonance":[33],"stabilization":[34],"a":[36,73,86,99,105],"cation,":[37],"\u03c0\u2010":[38],"\u03c3\u2010charges,":[40],"electronegativity":[42],"are":[44],"directly":[45],"from":[47,98],"the":[48,51,56,91],"structure":[49],"compound.":[52],"Correlation":[53],"analyses":[54],"with":[55],"potentials":[59],"were":[60,83],"carried":[61],"out":[62],"on":[63],"various":[64],"data":[65],"sets":[66],"classified":[67],"into":[68,85],"five":[69],"groups":[70],"to":[71],"cover":[72],"wide":[74],"range":[75],"molecules.":[78],"equations":[80],"thus":[81],"obtained":[82,103],"integrated":[84],"system":[87],"that":[88],"automatically":[89],"calculates":[90],"compound":[97],"connection":[100],"table":[101],"as":[102],"by":[104],"graphic":[106],"input":[107],"program.":[108],"\u00a9":[109],"1993":[110],"John":[111],"Wiley":[112],"&amp;":[113],"Sons,":[114],"Inc.":[115]},"counts_by_year":[],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2025-10-10T00:00:00"}
