{"id":"https://openalex.org/W2076646674","doi":"https://doi.org/10.1021/ci0342122","title":"Hammett Equation and Generalized Pauling's Electronegativity Equation","display_name":"Hammett Equation and Generalized Pauling's Electronegativity Equation","publication_year":2004,"publication_date":"2004-02-04","ids":{"openalex":"https://openalex.org/W2076646674","doi":"https://doi.org/10.1021/ci0342122","mag":"2076646674","pmid":"https://pubmed.ncbi.nlm.nih.gov/15032547"},"language":"en","primary_location":{"id":"doi:10.1021/ci0342122","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0342122","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Chemical Information and Computer Sciences","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"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/A5100349520","display_name":"Lei Liu","orcid":"https://orcid.org/0000-0002-0625-6248"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Lei Liu","raw_affiliation_strings":["Department of Chemistry, University of Science and Technology of China, Hefei 230026, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Science and Technology of China, Hefei 230026, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100719200","display_name":"Yao Fu","orcid":"https://orcid.org/0000-0003-2282-4839"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yao Fu","raw_affiliation_strings":["Department of Chemistry, University of Science and Technology of China, Hefei 230026, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Science and Technology of China, Hefei 230026, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013437527","display_name":"Rui Liu","orcid":"https://orcid.org/0000-0002-2014-180X"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Rui Liu","raw_affiliation_strings":["Department of Chemistry, University of Science and Technology of China, Hefei 230026, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Science and Technology of China, Hefei 230026, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042220200","display_name":"Rui-Qiong Li","orcid":null},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Rui-Qiong Li","raw_affiliation_strings":["Department of Chemistry, University of Science and Technology of China, Hefei 230026, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Science and Technology of China, Hefei 230026, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5047983806","display_name":"Qingxiang Guo","orcid":"https://orcid.org/0000-0001-7391-2893"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Qing-Xiang Guo","raw_affiliation_strings":["Department of Chemistry, University of Science and Technology of China, Hefei 230026, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Science and Technology of China, Hefei 230026, China","institution_ids":["https://openalex.org/I126520041"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5047983806","https://openalex.org/A5100349520"],"corresponding_institution_ids":["https://openalex.org/I126520041"],"apc_list":null,"apc_paid":null,"fwci":3.6443,"has_fulltext":false,"cited_by_count":81,"citation_normalized_percentile":{"value":0.9311003,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"44","issue":"2","first_page":"652","last_page":"657"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"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"}},"topics":[{"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"}},{"id":"https://openalex.org/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.996999979019165,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.996399998664856,"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/electronegativity","display_name":"Electronegativity","score":0.9427964687347412},{"id":"https://openalex.org/keywords/substituent","display_name":"Substituent","score":0.8536911010742188},{"id":"https://openalex.org/keywords/inductive-effect","display_name":"Inductive effect","score":0.6603028774261475},{"id":"https://openalex.org/keywords/isodesmic-reaction","display_name":"Isodesmic reaction","score":0.6384426355361938},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6166784167289734},{"id":"https://openalex.org/keywords/hammett-equation","display_name":"Hammett equation","score":0.5883727669715881},{"id":"https://openalex.org/keywords/resonance","display_name":"Resonance (particle physics)","score":0.5022413730621338},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.3054913282394409},{"id":"https://openalex.org/keywords/reaction-rate-constant","display_name":"Reaction rate constant","score":0.2679714560508728},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.2558176517486572},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.24389806389808655},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.2121928334236145},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.20661407709121704},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.11530596017837524},{"id":"https://openalex.org/keywords/kinetics","display_name":"Kinetics","score":0.08050310611724854}],"concepts":[{"id":"https://openalex.org/C177293861","wikidata":"https://www.wikidata.org/wiki/Q78974","display_name":"Electronegativity","level":2,"score":0.9427964687347412},{"id":"https://openalex.org/C2778689049","wikidata":"https://www.wikidata.org/wiki/Q898422","display_name":"Substituent","level":2,"score":0.8536911010742188},{"id":"https://openalex.org/C147417210","wikidata":"https://www.wikidata.org/wiki/Q898645","display_name":"Inductive effect","level":2,"score":0.6603028774261475},{"id":"https://openalex.org/C144557053","wikidata":"https://www.wikidata.org/wiki/Q498946","display_name":"Isodesmic reaction","level":3,"score":0.6384426355361938},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6166784167289734},{"id":"https://openalex.org/C8503813","wikidata":"https://www.wikidata.org/wiki/Q901637","display_name":"Hammett equation","level":4,"score":0.5883727669715881},{"id":"https://openalex.org/C139210041","wikidata":"https://www.wikidata.org/wiki/Q2145840","display_name":"Resonance (particle physics)","level":2,"score":0.5022413730621338},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3054913282394409},{"id":"https://openalex.org/C93391505","wikidata":"https://www.wikidata.org/wiki/Q658700","display_name":"Reaction rate constant","level":3,"score":0.2679714560508728},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2558176517486572},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.24389806389808655},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.2121928334236145},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.20661407709121704},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11530596017837524},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.08050310611724854}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci0342122","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0342122","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Chemical Information and Computer Sciences","raw_type":"journal-article"},{"id":"pmid:15032547","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15032547","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and computer sciences","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.7799999713897705}],"awards":[],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":15,"referenced_works":["https://openalex.org/W1518050658","https://openalex.org/W1582796594","https://openalex.org/W1967040140","https://openalex.org/W2017291308","https://openalex.org/W2041126000","https://openalex.org/W2055203819","https://openalex.org/W2063531398","https://openalex.org/W2073810380","https://openalex.org/W2086539509","https://openalex.org/W2160790360","https://openalex.org/W2322354531","https://openalex.org/W2323465085","https://openalex.org/W2921150094","https://openalex.org/W2949164874","https://openalex.org/W2952285450"],"related_works":["https://openalex.org/W57643005","https://openalex.org/W2158876848","https://openalex.org/W2548407014","https://openalex.org/W2005919774","https://openalex.org/W2004169453","https://openalex.org/W2034733338","https://openalex.org/W2014856515","https://openalex.org/W2076646674","https://openalex.org/W2048850048","https://openalex.org/W1985731490"],"abstract_inverted_index":{"Substituent":[0],"interaction":[1],"energy":[2,8],"(SIE)":[3],"was":[4,22,36,45,54,59,70,76,86,96,106,111,177],"defined":[5],"as":[6,100],"the":[7,11,41,57,81,93,98,116,137,151,165,174,181,185,193,197,206,216,226],"change":[9],"of":[10,49,80,115,164],"isodesmic":[12],"reaction":[13],"X-spacer-Y":[14,133],"+":[15,19,160],"H-spacer-H":[16],"-->":[17],"X-spacer-H":[18],"H-spacer-Y.":[20],"It":[21,53,69],"found":[23,87],"that":[24,56,73,88,108,122,173,205],"this":[25],"SIE":[26,217],"followed":[27],"a":[28,37,46,77,112,123,219],"simple":[29],"equation,":[30],"SIE(X,Y)":[31,153],"=":[32,91,154,232],"-ksigma(X)sigma(Y),":[33],"where":[34],"k":[35],"constant":[38],"dependent":[39],"on":[40,201],"system":[42,221],"and":[43,67,121,147,170,213],"sigma":[44],"certain":[47],"scale":[48],"electronic":[50,139,207],"substituent":[51,140,190,208],"constant.":[52],"demonstrated":[55,72],"equation":[58,75,95,110,120,127,152,227],"applicable":[60],"to":[61,180],"disubstituted":[62],"bicyclo[2.2.2]octanes,":[63],"benzenes,":[64],"ethylenes,":[65],"butadienes,":[66],"hexatrienes.":[68],"also":[71],"Hammett's":[74,109],"derivative":[78,113],"form":[79,114],"above":[82,94],"equation.":[83,103],"Furthermore,":[84],"it":[85,105],"when":[89],"spacer":[90],"nil":[92],"mathematically":[97],"same":[99],"Pauling's":[101,118,125],"electronegativity":[102,119,126],"Thus":[104],"shown":[107],"generalized":[117,124],"could":[128,222],"be":[129,211,223],"utilized":[130],"for":[131],"diverse":[132],"systems.":[134],"In":[135],"addition,":[136],"total":[138],"effects":[141,149,209],"were":[142],"successfully":[143],"separated":[144],"into":[145],"field/inductive":[146,175,186],"resonance":[148,182,194],"in":[150,218],"-k(1)F(X)F(Y)":[155],"-":[156,158],"k(2)R(X)R(Y)":[157],"k(3)(F(X)R(Y)":[159],"R(X)F(Y)).":[161],"The":[162],"existence":[163],"cross":[166],"term":[167],"(i.e.,":[168],"F(X)R(Y)":[169],"R(X)F(Y))":[171],"suggested":[172,204],"effect":[176,183,187,195],"not":[178],"orthogonal":[179],"because":[184],"from":[188,196],"one":[189],"interacted":[191],"with":[192],"other.":[198],"Further":[199],"studies":[200],"multi-substituted":[202,220],"systems":[203],"should":[210],"pairwise":[212],"additive.":[214],"Hence,":[215],"described":[224],"using":[225],"SIE(X1,":[228],"X2,":[229],"...,":[230],"Xn)":[231],"Sigma(n-1)(i=1)Sigma(n)(j=i+1)k(ij)sigma(X)isigma(X)j.":[233]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":6}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}