{"id":"https://openalex.org/W2165137656","doi":"https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<747::aid-jcc10>3.0.co;2-5","title":"Hyperconjugative effects on carbon-Carbon bond lengths in molecular mechanics (MM4)","display_name":"Hyperconjugative effects on carbon-Carbon bond lengths in molecular mechanics (MM4)","publication_year":1996,"publication_date":"1996-04-01","ids":{"openalex":"https://openalex.org/W2165137656","doi":"https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<747::aid-jcc10>3.0.co;2-5","mag":"2165137656"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199604)17:5/6<747::aid-jcc10>3.0.co;2-5","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<747::aid-jcc10>3.0.co;2-5","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/A5083305824","display_name":"Norman L. Allinger","orcid":null},"institutions":[{"id":"https://openalex.org/I165733156","display_name":"University of Georgia","ror":"https://ror.org/00te3t702","country_code":"US","type":"education","lineage":["https://openalex.org/I165733156"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Norman L. Allinger","raw_affiliation_strings":["Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2556"],"affiliations":[{"raw_affiliation_string":"Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2556","institution_ids":["https://openalex.org/I165733156"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056327046","display_name":"Kuohsiang Chen","orcid":null},"institutions":[{"id":"https://openalex.org/I165733156","display_name":"University of Georgia","ror":"https://ror.org/00te3t702","country_code":"US","type":"education","lineage":["https://openalex.org/I165733156"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kuohsiang Chen","raw_affiliation_strings":["Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2556"],"affiliations":[{"raw_affiliation_string":"Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2556","institution_ids":["https://openalex.org/I165733156"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054090841","display_name":"John A. Katzenellenbogen","orcid":"https://orcid.org/0000-0003-0914-0010"},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"J. A. Katzenellenbogen","raw_affiliation_strings":["Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801-3792"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801-3792","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101784067","display_name":"Scott R. Wilson","orcid":"https://orcid.org/0000-0002-8922-059X"},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Scott R. Wilson","raw_affiliation_strings":["Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801-3792"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801-3792","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5090379080","display_name":"Gregory M. Anstead","orcid":"https://orcid.org/0000-0002-5473-9375"},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Gregory M. Anstead","raw_affiliation_strings":["Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801-3792"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801-3792","institution_ids":["https://openalex.org/I157725225"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5083305824"],"corresponding_institution_ids":["https://openalex.org/I165733156"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":5.0521,"has_fulltext":false,"cited_by_count":67,"citation_normalized_percentile":{"value":0.96027634,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"17","issue":"5-6","first_page":"747","last_page":"755"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9987999796867371,"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"}},"topics":[{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9987999796867371,"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"}},{"id":"https://openalex.org/T10923","display_name":"Force Microscopy Techniques and Applications","score":0.9986000061035156,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9984999895095825,"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/hyperconjugation","display_name":"Hyperconjugation","score":0.8335685729980469},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.668893575668335},{"id":"https://openalex.org/keywords/bond-length","display_name":"Bond length","score":0.5942436456680298},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.540790319442749},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5211213231086731},{"id":"https://openalex.org/keywords/indane","display_name":"Indane","score":0.48814019560813904},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.4691772758960724},{"id":"https://openalex.org/keywords/carbon-fibers","display_name":"Carbon fibers","score":0.4376221001148224},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.3176501393318176},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.19646775722503662},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.1944822371006012},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.18109670281410217},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.16770091652870178},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.11690840125083923},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.06586229801177979},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"Crystal structure","score":0.05969959497451782}],"concepts":[{"id":"https://openalex.org/C177186529","wikidata":"https://www.wikidata.org/wiki/Q899217","display_name":"Hyperconjugation","level":3,"score":0.8335685729980469},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.668893575668335},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.5942436456680298},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.540790319442749},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5211213231086731},{"id":"https://openalex.org/C2777028628","wikidata":"https://www.wikidata.org/wiki/Q420109","display_name":"Indane","level":2,"score":0.48814019560813904},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.4691772758960724},{"id":"https://openalex.org/C140205800","wikidata":"https://www.wikidata.org/wiki/Q5860","display_name":"Carbon fibers","level":3,"score":0.4376221001148224},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3176501393318176},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.19646775722503662},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.1944822371006012},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.18109670281410217},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.16770091652870178},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.11690840125083923},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.06586229801177979},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.05969959497451782},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0},{"id":"https://openalex.org/C104779481","wikidata":"https://www.wikidata.org/wiki/Q50707","display_name":"Composite number","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199604)17:5/6<747::aid-jcc10>3.0.co;2-5","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<747::aid-jcc10>3.0.co;2-5","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":[{"id":"https://openalex.org/F4320332454","display_name":"American Chemical Society Petroleum Research Fund","ror":"https://ror.org/059dqb057"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":10,"referenced_works":["https://openalex.org/W1988257498","https://openalex.org/W2009498758","https://openalex.org/W2013088176","https://openalex.org/W2019713177","https://openalex.org/W2051707493","https://openalex.org/W2061303454","https://openalex.org/W2085614915","https://openalex.org/W2914618566","https://openalex.org/W2951478679","https://openalex.org/W4248467440"],"related_works":["https://openalex.org/W2056096436","https://openalex.org/W2949415375","https://openalex.org/W2086481136","https://openalex.org/W2949105704","https://openalex.org/W2062484791","https://openalex.org/W2089533190","https://openalex.org/W2063291215","https://openalex.org/W2065568674","https://openalex.org/W2084760599","https://openalex.org/W2747522108"],"abstract_inverted_index":{"The":[0,32],"hyperconjugative":[1,53],"result":[2],"of":[3,17],"bond":[4,54],"stretching":[5],"in":[6,58],"alkenes":[7],"has":[8,19],"been":[9,20],"studied":[10],"with":[11,24,37],"MM4.":[12],"A":[13],"low-temperature":[14],"crystallographic":[15],"study":[16],"1,2-diarylindane[a]indane":[18],"carried":[21],"out,":[22],"together":[23],"ab":[25],"initio":[26],"(MP2/6-31G*)":[27],"calculations":[28],"on":[29],"model":[30],"systems.":[31],"results":[33],"are":[34],"well":[35],"reproduced":[36],"a":[38],"force":[39],"field":[40],"designed":[41],"to":[42],"explicitly":[43],"include":[44],"hyperconjugation":[45],"(MM4),":[46],"and":[47,60],"they":[48],"show":[49],"beyond":[50],"doubt":[51],"that":[52],"elongations":[55],"exist":[56],"both":[57],"theory":[59],"by":[61,65],"experiment.":[62],"\u00a9":[63],"1996":[64],"John":[66],"Wiley":[67],"&":[68],"Sons,":[69],"Inc.":[70]},"counts_by_year":[{"year":2023,"cited_by_count":3},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":3},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}