{"id":"https://openalex.org/W2069633436","doi":"https://doi.org/10.1002/(sici)1096-987x(199703)18:4<584::aid-jcc11>3.0.co;2-g","title":"Resonance revisited: A consideration of the calculation of cyclic conjugation energies","display_name":"Resonance revisited: A consideration of the calculation of cyclic conjugation energies","publication_year":1997,"publication_date":"1997-03-01","ids":{"openalex":"https://openalex.org/W2069633436","doi":"https://doi.org/10.1002/(sici)1096-987x(199703)18:4<584::aid-jcc11>3.0.co;2-g","mag":"2069633436"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199703)18:4<584::aid-jcc11>3.0.co;2-g","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199703)18:4<584::aid-jcc11>3.0.co;2-g","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/A5111380054","display_name":"D. B. Chesnut","orcid":null},"institutions":[{"id":"https://openalex.org/I170897317","display_name":"Duke University","ror":"https://ror.org/00py81415","country_code":"US","type":"education","lineage":["https://openalex.org/I170897317"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"D. B. Chesnut","raw_affiliation_strings":["P. M. Gross Chemical Laboratory, Duke University, Durham, NC 27708"],"affiliations":[{"raw_affiliation_string":"P. M. Gross Chemical Laboratory, Duke University, Durham, NC 27708","institution_ids":["https://openalex.org/I170897317"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5071949039","display_name":"Katherine M. Davis","orcid":"https://orcid.org/0000-0002-0258-8907"},"institutions":[{"id":"https://openalex.org/I170897317","display_name":"Duke University","ror":"https://ror.org/00py81415","country_code":"US","type":"education","lineage":["https://openalex.org/I170897317"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"K. M. Davis","raw_affiliation_strings":["P. M. Gross Chemical Laboratory, Duke University, Durham, NC 27708"],"affiliations":[{"raw_affiliation_string":"P. M. Gross Chemical Laboratory, Duke University, Durham, NC 27708","institution_ids":["https://openalex.org/I170897317"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5111380054"],"corresponding_institution_ids":["https://openalex.org/I170897317"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":5.8444,"has_fulltext":false,"cited_by_count":52,"citation_normalized_percentile":{"value":0.96208146,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"18","issue":"4","first_page":"584","last_page":"593"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.9980000257492065,"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"}},"topics":[{"id":"https://openalex.org/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.9980000257492065,"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":0.9908000230789185,"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/T12285","display_name":"Surface Chemistry and Catalysis","score":0.989799976348877,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7392623424530029},{"id":"https://openalex.org/keywords/double-bond","display_name":"Double bond","score":0.6074039340019226},{"id":"https://openalex.org/keywords/yield","display_name":"Yield (engineering)","score":0.6009352803230286},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5671290755271912},{"id":"https://openalex.org/keywords/ring","display_name":"Ring (chemistry)","score":0.5129146575927734},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5005109310150146},{"id":"https://openalex.org/keywords/resonance","display_name":"Resonance (particle physics)","score":0.43292945623397827},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.42405837774276733},{"id":"https://openalex.org/keywords/ring-size","display_name":"Ring size","score":0.4189680516719818},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.34421026706695557},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.23586487770080566},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.18205899000167847},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.1509709656238556},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.12411195039749146}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7392623424530029},{"id":"https://openalex.org/C68381374","wikidata":"https://www.wikidata.org/wiki/Q258652","display_name":"Double bond","level":2,"score":0.6074039340019226},{"id":"https://openalex.org/C134121241","wikidata":"https://www.wikidata.org/wiki/Q899301","display_name":"Yield (engineering)","level":2,"score":0.6009352803230286},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5671290755271912},{"id":"https://openalex.org/C2780378348","wikidata":"https://www.wikidata.org/wiki/Q25351438","display_name":"Ring (chemistry)","level":2,"score":0.5129146575927734},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5005109310150146},{"id":"https://openalex.org/C139210041","wikidata":"https://www.wikidata.org/wiki/Q2145840","display_name":"Resonance (particle physics)","level":2,"score":0.43292945623397827},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.42405837774276733},{"id":"https://openalex.org/C2779025318","wikidata":"https://www.wikidata.org/wiki/Q3538775","display_name":"Ring size","level":3,"score":0.4189680516719818},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.34421026706695557},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.23586487770080566},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.18205899000167847},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.1509709656238556},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.12411195039749146}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199703)18:4<584::aid-jcc11>3.0.co;2-g","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199703)18:4<584::aid-jcc11>3.0.co;2-g","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":27,"referenced_works":["https://openalex.org/W1514369830","https://openalex.org/W1607286065","https://openalex.org/W1670108838","https://openalex.org/W1968659118","https://openalex.org/W1978384853","https://openalex.org/W1979857834","https://openalex.org/W1983103022","https://openalex.org/W1994932509","https://openalex.org/W2006806329","https://openalex.org/W2017422140","https://openalex.org/W2020895640","https://openalex.org/W2023271753","https://openalex.org/W2030585821","https://openalex.org/W2034351605","https://openalex.org/W2036836472","https://openalex.org/W2040986227","https://openalex.org/W2044940178","https://openalex.org/W2047132505","https://openalex.org/W2063589866","https://openalex.org/W2064262385","https://openalex.org/W2086957099","https://openalex.org/W2093267396","https://openalex.org/W2149798520","https://openalex.org/W2323994384","https://openalex.org/W2329016261","https://openalex.org/W2755438621","https://openalex.org/W2943419509"],"related_works":["https://openalex.org/W4318586547","https://openalex.org/W1968871267","https://openalex.org/W4318484657","https://openalex.org/W1570083641","https://openalex.org/W2952150673","https://openalex.org/W2090087427","https://openalex.org/W2500338750","https://openalex.org/W2120920871","https://openalex.org/W2593582628","https://openalex.org/W2949910357"],"abstract_inverted_index":{"A":[0],"homomolecular":[1,30,63,69,89,105],"differential":[2,90],"bond":[3,15,91],"separation":[4,16,92],"reaction":[5,28,51,93],"may":[6,59],"be":[7,60],"defined":[8],"as":[9],"the":[10,13,19,33,39,45,85,88,103,116,120,154],"difference":[11],"between":[12],"conventional":[14],"reactions":[17,70,76,130],"involving":[18,94],"unsaturated":[20],"system":[21,96],"and":[22,101,113,123,189,197],"its":[23],"saturated":[24],"counterpart.":[25],"Such":[26],"a":[27,62,95,157,165,182],"is":[29,168],"in":[31,56,153,163],"that":[32,52,137],"basic":[34],"molecular":[35],"structures":[36],"involved":[37],"are":[38,71,108,115,143],"same":[40],"on":[41,181],"both":[42],"sides":[43],"of":[44,49,68,87,119,124,129,133,141,150,160,184],"reaction.":[46,65],"The":[47],"type":[48],"homodesmotic":[50,64,106],"also":[53],"conserves":[54],"structure":[55],"this":[57],"way":[58],"termed":[61],"Both":[66,127],"types":[67,128],"readily":[72],"related":[73,109,145],"to":[74,80,146],"hydrogenation":[75,117],"and,":[77],"more":[78],"importantly,":[79],"each":[81,147],"other.":[82,148],"\u0394":[83],"B(n),":[84],"energy":[86],"with":[97],"n":[98],"double":[99],"bonds,":[100],"H(n),":[102],"corresponding":[104],"reaction,":[107],"by:":[110],"where":[111],"h(1)":[112],"h(e)":[114],"energies":[118,136],"system's":[121],"monoene":[122],"ethylene,":[125],"respectively.":[126],"yield":[131],"measures":[132],"cyclic":[134],"conjugation":[135,152],"for":[138],"certain":[139],"classifications":[140],"molecules":[142,185],"simply":[144],"Consideration":[149],"extra":[151],"monoenes":[155],"allows":[156],"ready":[158],"interpretation":[159],"those":[161],"cases":[162],"which":[164],"simple":[166],"classification":[167],"not":[169],"obtained.":[170],"Ab":[171],"initio":[172],"calculations":[173],"illustrating":[174],"these":[175],"effects":[176],"have":[177],"been":[178],"carried":[179],"out":[180],"variety":[183],"including":[186],"many":[187],"five-":[188],"six-membered":[190],"ring":[191],"systems":[192],"using":[193],"second":[194],"order":[195],"M\u00f8ller-Plesset":[196],"density":[198],"functional":[199],"approaches.":[200],"\u00a9":[201],"1997":[202],"by":[203],"John":[204],"Wiley":[205],"&":[206],"Sons,":[207],"Inc.":[208]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":4}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}