{"id":"https://openalex.org/W1995278375","doi":"https://doi.org/10.1002/(sici)1096-987x(19970130)18:2<254::aid-jcc9>3.0.co;2-u","title":"Quantum-mechanical and molecular mechanics conformational analysis of 1,5-cyclooctadiene","display_name":"Quantum-mechanical and molecular mechanics conformational analysis of 1,5-cyclooctadiene","publication_year":1997,"publication_date":"1997-01-30","ids":{"openalex":"https://openalex.org/W1995278375","doi":"https://doi.org/10.1002/(sici)1096-987x(19970130)18:2<254::aid-jcc9>3.0.co;2-u","mag":"1995278375"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19970130)18:2<254::aid-jcc9>3.0.co;2-u","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970130)18:2<254::aid-jcc9>3.0.co;2-u","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/A5010001606","display_name":"Willian R. Rocha","orcid":"https://orcid.org/0000-0002-0025-2158"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Willian R. Rocha","raw_affiliation_strings":["Laborato\u0301rio de Qui\u0301mica Computacional e Modelagem Molecular, Depto. Qui\u0301mica, ICEx, U. F. M. G., Belo Horizonte, MG, 31270-901, Brazil","Laborat\u00f3rio de Qu\u00edmica Computacional e Modelagem Molecular, Depto. Qu\u00edmica, ICEx, U. F. M. G., Belo Horizonte, MG, 31270\u2010901, Brazil"],"affiliations":[{"raw_affiliation_string":"Laborato\u0301rio de Qui\u0301mica Computacional e Modelagem Molecular, Depto. Qui\u0301mica, ICEx, U. F. M. G., Belo Horizonte, MG, 31270-901, Brazil","institution_ids":[]},{"raw_affiliation_string":"Laborat\u00f3rio de Qu\u00edmica Computacional e Modelagem Molecular, Depto. Qu\u00edmica, ICEx, U. F. M. G., Belo Horizonte, MG, 31270\u2010901, Brazil","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040044922","display_name":"Wagner B. De Almeida","orcid":"https://orcid.org/0000-0003-0785-2284"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Wagner B. De Almeida","raw_affiliation_strings":["Laborato\u0301rio de Qui\u0301mica Computacional e Modelagem Molecular, Depto. Qui\u0301mica, ICEx, U. F. M. G., Belo Horizonte, MG, 31270-901, Brazil","Laborat\u00f3rio de Qu\u00edmica Computacional e Modelagem Molecular, Depto. Qu\u00edmica, ICEx, U. F. M. G., Belo Horizonte, MG, 31270\u2010901, Brazil"],"affiliations":[{"raw_affiliation_string":"Laborato\u0301rio de Qui\u0301mica Computacional e Modelagem Molecular, Depto. Qui\u0301mica, ICEx, U. F. M. G., Belo Horizonte, MG, 31270-901, Brazil","institution_ids":[]},{"raw_affiliation_string":"Laborat\u00f3rio de Qu\u00edmica Computacional e Modelagem Molecular, Depto. Qu\u00edmica, ICEx, U. F. M. G., Belo Horizonte, MG, 31270\u2010901, Brazil","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5040044922"],"corresponding_institution_ids":[],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.2939,"has_fulltext":false,"cited_by_count":20,"citation_normalized_percentile":{"value":0.76572481,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"18","issue":"2","first_page":"254","last_page":"259"},"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/T10798","display_name":"Crystallography and molecular interactions","score":0.998199999332428,"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/T11746","display_name":"Inorganic and Organometallic Chemistry","score":0.9936000108718872,"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/ab-initio","display_name":"Ab initio","score":0.7047014236450195},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.6632364392280579},{"id":"https://openalex.org/keywords/1-5-cyclooctadiene","display_name":"1,5-Cyclooctadiene","score":0.6265352964401245},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6104305386543274},{"id":"https://openalex.org/keywords/molecular-mechanics","display_name":"Molecular mechanics","score":0.560636043548584},{"id":"https://openalex.org/keywords/cyclooctadiene","display_name":"Cyclooctadiene","score":0.5517596006393433},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4963088631629944},{"id":"https://openalex.org/keywords/perturbation-theory","display_name":"Perturbation theory (quantum mechanics)","score":0.47358232736587524},{"id":"https://openalex.org/keywords/conformational-isomerism","display_name":"Conformational isomerism","score":0.45494508743286133},{"id":"https://openalex.org/keywords/electron-diffraction","display_name":"Electron diffraction","score":0.4507486820220947},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.45013725757598877},{"id":"https://openalex.org/keywords/gas-electron-diffraction","display_name":"Gas electron diffraction","score":0.434741348028183},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.4339437484741211},{"id":"https://openalex.org/keywords/electronic-correlation","display_name":"Electronic correlation","score":0.4306511878967285},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.3584747910499573},{"id":"https://openalex.org/keywords/diffraction","display_name":"Diffraction","score":0.33396977186203003},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.20489227771759033},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.1819726824760437},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.16919773817062378},{"id":"https://openalex.org/keywords/reflection-high-energy-electron-diffraction","display_name":"Reflection high-energy electron diffraction","score":0.07038980722427368}],"concepts":[{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.7047014236450195},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6632364392280579},{"id":"https://openalex.org/C2778253943","wikidata":"https://www.wikidata.org/wiki/Q161547","display_name":"1,5-Cyclooctadiene","level":3,"score":0.6265352964401245},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6104305386543274},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.560636043548584},{"id":"https://openalex.org/C2779910884","wikidata":"https://www.wikidata.org/wiki/Q867322","display_name":"Cyclooctadiene","level":3,"score":0.5517596006393433},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4963088631629944},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.47358232736587524},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.45494508743286133},{"id":"https://openalex.org/C77557913","wikidata":"https://www.wikidata.org/wiki/Q864822","display_name":"Electron diffraction","level":3,"score":0.4507486820220947},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.45013725757598877},{"id":"https://openalex.org/C36022815","wikidata":"https://www.wikidata.org/wiki/Q4131720","display_name":"Gas electron diffraction","level":5,"score":0.434741348028183},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.4339437484741211},{"id":"https://openalex.org/C35052450","wikidata":"https://www.wikidata.org/wiki/Q2733663","display_name":"Electronic correlation","level":3,"score":0.4306511878967285},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.3584747910499573},{"id":"https://openalex.org/C207114421","wikidata":"https://www.wikidata.org/wiki/Q133900","display_name":"Diffraction","level":2,"score":0.33396977186203003},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.20489227771759033},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.1819726824760437},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.16919773817062378},{"id":"https://openalex.org/C200096950","wikidata":"https://www.wikidata.org/wiki/Q455003","display_name":"Reflection high-energy electron diffraction","level":4,"score":0.07038980722427368},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19970130)18:2<254::aid-jcc9>3.0.co;2-u","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970130)18:2<254::aid-jcc9>3.0.co;2-u","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":21,"referenced_works":["https://openalex.org/W657579990","https://openalex.org/W1489527630","https://openalex.org/W1967447271","https://openalex.org/W1983782603","https://openalex.org/W1993007154","https://openalex.org/W2016826088","https://openalex.org/W2022950330","https://openalex.org/W2025963757","https://openalex.org/W2044940178","https://openalex.org/W2046412723","https://openalex.org/W2048066060","https://openalex.org/W2058363175","https://openalex.org/W2059388719","https://openalex.org/W2077973224","https://openalex.org/W2083623371","https://openalex.org/W2088603643","https://openalex.org/W2095044261","https://openalex.org/W2127336290","https://openalex.org/W2154549088","https://openalex.org/W2155358697","https://openalex.org/W2334303177"],"related_works":["https://openalex.org/W2329292869","https://openalex.org/W2023246095","https://openalex.org/W49526886","https://openalex.org/W2028484205","https://openalex.org/W2385901245","https://openalex.org/W1967447271","https://openalex.org/W2051490060","https://openalex.org/W1969989728","https://openalex.org/W2102620539","https://openalex.org/W4243553962"],"abstract_inverted_index":{"The":[0,29],"1,5-cyclooctadiene":[1],"(COD)":[2],"molecule":[3,58,117],"can":[4],"easily":[5],"form":[6],"complexes":[7,19,33],"with":[8,11,22,63,118,127],"transition":[9],"metals":[10],"the":[12,23,32,50,56,67,77,85,99,115,119,128],"molecular":[13,64],"structure":[14,130],"of":[15,17,25,82,114],"various":[16],"these":[18],"being":[20,124],"proposed":[21,129],"aid":[24],"X-ray":[26],"diffraction":[27,135],"methods.":[28],"fact":[30],"that":[31,108],"exhibit":[34],"weak":[35],"metal-COD":[36],"bonds":[37],"makes":[38],"it":[39],"very":[40],"important":[41],"in":[42,72,125],"inorganic":[43],"synthesis":[44],"and":[45,88,92],"catalysis.":[46],"In":[47],"this":[48],"work":[49,106],"potential":[51],"energy":[52,122],"surface":[53],"(PES)":[54],"for":[55],"COD":[57,116],"was":[59],"comprehensively":[60],"investigated:":[61],"first":[62],"mechanics":[65],"(using":[66],"MM3":[68],"force":[69],"field);":[70],"and,":[71],"a":[73],"second":[74],"stage,":[75],"at":[76,98],"ab":[78],"initio":[79],"Hartree-Fock":[80],"level":[81],"theory":[83,103],"employing":[84],"3-21G*,":[86],"6-31G,":[87],"6-31G*":[89],"basis":[90],"sets":[91],"also":[93],"including":[94],"electron":[95,134],"correlation":[96],"effects":[97],"Moller-Plesset":[100],"second-order":[101],"perturbation":[102],"level.":[104],"This":[105],"revealed":[107],"there":[109],"are":[110],"three":[111],"distinct":[112],"conformers":[113],"predicted":[120],"lowest":[121],"conformation":[123],"agreement":[126],"based":[131],"on":[132],"experimental":[133],"data.":[136],"\u00a9":[137],"1997":[138],"by":[139],"John":[140],"Wiley":[141],"&":[142],"Sons,":[143],"Inc.":[144]},"counts_by_year":[{"year":2024,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}