{"id":"https://openalex.org/W2017422140","doi":"https://doi.org/10.1002/jcc.540161005","title":"A comparative quantum mechanical study of bond separation energies as a measure of cyclic conjugation","display_name":"A comparative quantum mechanical study of bond separation energies as a measure of cyclic conjugation","publication_year":1995,"publication_date":"1995-10-01","ids":{"openalex":"https://openalex.org/W2017422140","doi":"https://doi.org/10.1002/jcc.540161005","mag":"2017422140"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540161005","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540161005","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":["Paul M. Gross Chemical Laboratory, Duke University, Durham, North Carolina 27708"],"affiliations":[{"raw_affiliation_string":"Paul M. Gross Chemical Laboratory, Duke University, Durham, North Carolina 27708","institution_ids":["https://openalex.org/I170897317"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"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":1.79328496,"has_fulltext":false,"cited_by_count":20,"citation_normalized_percentile":{"value":0.84954652,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"16","issue":"10","first_page":"1227","last_page":"1237"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998000264167786,"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":0.9998000264167786,"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/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.9997000098228455,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9993000030517578,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/isodesmic-reaction","display_name":"Isodesmic reaction","score":0.934813380241394},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6133759021759033},{"id":"https://openalex.org/keywords/yield","display_name":"Yield (engineering)","score":0.5169481635093689},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.49750664830207825},{"id":"https://openalex.org/keywords/measure","display_name":"Measure (data warehouse)","score":0.4946858584880829},{"id":"https://openalex.org/keywords/ring","display_name":"Ring (chemistry)","score":0.48820406198501587},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4836512804031372},{"id":"https://openalex.org/keywords/bond-length","display_name":"Bond length","score":0.4663988947868347},{"id":"https://openalex.org/keywords/bond-energy","display_name":"Bond energy","score":0.45343154668807983},{"id":"https://openalex.org/keywords/bond-order","display_name":"Bond order","score":0.453270822763443},{"id":"https://openalex.org/keywords/resonance","display_name":"Resonance (particle physics)","score":0.41462013125419617},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.3785706162452698},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.377036988735199},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.28495341539382935},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.246759295463562},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.21859070658683777},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.075379878282547}],"concepts":[{"id":"https://openalex.org/C144557053","wikidata":"https://www.wikidata.org/wiki/Q498946","display_name":"Isodesmic reaction","level":3,"score":0.934813380241394},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6133759021759033},{"id":"https://openalex.org/C134121241","wikidata":"https://www.wikidata.org/wiki/Q899301","display_name":"Yield (engineering)","level":2,"score":0.5169481635093689},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.49750664830207825},{"id":"https://openalex.org/C2780009758","wikidata":"https://www.wikidata.org/wiki/Q6804172","display_name":"Measure (data warehouse)","level":2,"score":0.4946858584880829},{"id":"https://openalex.org/C2780378348","wikidata":"https://www.wikidata.org/wiki/Q25351438","display_name":"Ring (chemistry)","level":2,"score":0.48820406198501587},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4836512804031372},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.4663988947868347},{"id":"https://openalex.org/C122032599","wikidata":"https://www.wikidata.org/wiki/Q2914535","display_name":"Bond energy","level":3,"score":0.45343154668807983},{"id":"https://openalex.org/C124600460","wikidata":"https://www.wikidata.org/wiki/Q842809","display_name":"Bond order","level":4,"score":0.453270822763443},{"id":"https://openalex.org/C139210041","wikidata":"https://www.wikidata.org/wiki/Q2145840","display_name":"Resonance (particle physics)","level":2,"score":0.41462013125419617},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3785706162452698},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.377036988735199},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.28495341539382935},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.246759295463562},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.21859070658683777},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.075379878282547},{"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/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540161005","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540161005","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":"Affordable and clean energy","score":0.8199999928474426,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":38,"referenced_works":["https://openalex.org/W600163741","https://openalex.org/W1514369830","https://openalex.org/W1600507024","https://openalex.org/W1968659118","https://openalex.org/W1973272598","https://openalex.org/W1979541310","https://openalex.org/W1979681359","https://openalex.org/W1979857834","https://openalex.org/W1981458170","https://openalex.org/W1985279409","https://openalex.org/W1992236635","https://openalex.org/W1994932509","https://openalex.org/W1998017812","https://openalex.org/W2006806329","https://openalex.org/W2011472438","https://openalex.org/W2011984173","https://openalex.org/W2020895640","https://openalex.org/W2023271753","https://openalex.org/W2026607203","https://openalex.org/W2036836472","https://openalex.org/W2040986227","https://openalex.org/W2044940178","https://openalex.org/W2045372979","https://openalex.org/W2048988186","https://openalex.org/W2056098185","https://openalex.org/W2063589866","https://openalex.org/W2064262385","https://openalex.org/W2071948042","https://openalex.org/W2077973224","https://openalex.org/W2086957099","https://openalex.org/W2093267396","https://openalex.org/W2108309570","https://openalex.org/W2149798520","https://openalex.org/W2331727781","https://openalex.org/W2604620873","https://openalex.org/W2755438621","https://openalex.org/W4242320431","https://openalex.org/W4246041472"],"related_works":["https://openalex.org/W2042007550","https://openalex.org/W2105456697","https://openalex.org/W2011714921","https://openalex.org/W2046798535","https://openalex.org/W2059969729","https://openalex.org/W2325006138","https://openalex.org/W1980745350","https://openalex.org/W2030757101","https://openalex.org/W2086002067","https://openalex.org/W1981990909"],"abstract_inverted_index":{"Abstract":[0],"Restricted":[1],"Hartree\u2010Fock":[2],"(RHF),":[3],"second\u2010order":[4],"M\u00f8ller\u2010Plesset":[5],"(MP2),":[6],"and":[7,25,54,61],"density":[8,62,70],"functional":[9,63,71],"calculations":[10],"[using":[11],"the":[12,19,69,100,106],"Becke/Lee\u2010Yang\u2010Parr":[13],"(B\u2010LYP)":[14],"exchange/correlation":[15],"gradient\u2010corrected":[16],"functionals]":[17],"employing":[18],"6\u2010311G(":[20],"d":[21,30],",":[22,31],"p":[23,32],")":[24,33],"6\u2010311":[26],"+":[27,28],"G(":[29],"basis":[34],"sets":[35],"have":[36],"been":[37],"carried":[38],"out":[39],"to":[40],"calculate":[41],"isodesmic":[42],"bond":[43,108],"separation":[44,109],"energies":[45,110],"for":[46],"reactions":[47],"involving":[48],"a":[49,79,128],"number":[50],"of":[51,82,105,115],"representative":[52],"five\u2010":[53],"six\u2010membered":[55],"ring":[56],"organic":[57],"compounds.":[58],"The":[59],"MP2":[60,101],"approaches":[64,93,122],"yield":[65],"reasonably":[66],"good":[67],"energies;":[68],"method":[72],"agrees":[73],"particularly":[74,97],"well":[75],"with":[76,111,124],"experiment,":[77],"exhibiting":[78],"root\u2010mean\u2010square":[80],"error":[81],"only":[83],"2.5":[84],"kcal/mol.":[85],"Ring":[86],"geometries":[87],"are":[88,95],"calculated":[89],"satisfactorily":[90],"in":[91,127],"all":[92],"but":[94],"given":[96],"accurately":[98],"by":[99],"approach.":[102],"A":[103],"comparison":[104],"B\u2010LYP":[107],"several":[112],"other":[113,126],"definitions":[114],"resonance":[116],"energy":[117],"shows":[118],"that":[119],"these":[120],"different":[121],"correlate":[123],"each":[125],"reasonable":[129],"fashion.":[130],"\u00a9":[131],"1995":[132],"John":[133],"Wiley":[134],"&":[135],"Sons,":[136],"Inc.":[137]},"counts_by_year":[],"updated_date":"2026-01-15T23:16:33.117629","created_date":"2025-10-10T00:00:00"}