{"id":"https://openalex.org/W2016992524","doi":"https://doi.org/10.1039/a701656e","title":"Conformations and rotational barriers of 2,2\u2032-bi-1H-imidazole Semiempirical, ab initio, and density functional theory calculations","display_name":"Conformations and rotational barriers of 2,2\u2032-bi-1H-imidazole Semiempirical, ab initio, and density functional theory calculations","publication_year":1997,"publication_date":"1997-01-01","ids":{"openalex":"https://openalex.org/W2016992524","doi":"https://doi.org/10.1039/a701656e","mag":"2016992524"},"language":"en","primary_location":{"id":"doi:10.1039/a701656e","doi":"https://doi.org/10.1039/a701656e","is_oa":false,"landing_page_url":"https://doi.org/10.1039/a701656e","pdf_url":null,"source":{"id":"https://openalex.org/S10145039","display_name":"Journal of the Chemical Society Faraday Transactions","issn_l":"0956-5000","issn":["0956-5000","1364-5455"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":["norway-1"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of the Chemical Society, Faraday Transactions","raw_type":"journal-article"},"volume":null,"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/A5016146978","display_name":"Soo Gyeong Cho","orcid":"https://orcid.org/0000-0002-9227-8741","observed_orcids":["https://orcid.org/0000-0002-9227-8741"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Soo Gyeong Cho","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043658997","display_name":"Young Gu Cheun","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Young Gu Cheun","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5051511670","display_name":"Bang Sam Park","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Bang Sam Park","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.0003,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.72403471,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"93","issue":"17","first_page":"2967","last_page":"2971"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9702000021934509,"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":0.9702000021934509,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.009700000286102295,"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.005100000184029341,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/conformational-analysis","display_name":"conformational analysis","score":0.8550000190734863},{"id":"https://openalex.org/keywords/rotational-barriers","display_name":"rotational barriers","score":0.8429999947547913},{"id":"https://openalex.org/keywords/internal-rotation","display_name":"internal rotation","score":0.859000027179718},{"id":"https://openalex.org/keywords/cis-trans-isomerization","display_name":"cis-trans isomerization","score":0.6539999842643738},{"id":"https://openalex.org/keywords/local-minima","display_name":"local minima","score":0.7329999804496765},{"id":"https://openalex.org/keywords/electrostatic-interactions","display_name":"electrostatic interactions","score":0.7300000190734863},{"id":"https://openalex.org/keywords/pi-conjugation","display_name":"\u03c0-conjugation","score":0.9829999804496765},{"id":"https://openalex.org/keywords/am1","display_name":"AM1","score":0.5429999828338623},{"id":"https://openalex.org/keywords/pm3-semi-empirical-method","display_name":"PM3","score":0.9070000052452087},{"id":"https://openalex.org/keywords/b3lyp","display_name":"B3LYP","score":0.8330000042915344}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.789177417755127},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.779065728187561},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5928677916526794},{"id":"https://openalex.org/C2780874372","wikidata":"https://www.wikidata.org/wiki/Q328692","display_name":"Imidazole","level":2,"score":0.5746322870254517},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.5100020170211792},{"id":"https://openalex.org/C185818568","wikidata":"https://www.wikidata.org/wiki/Q7390304","display_name":"SIESTA (computer program)","level":4,"score":0.4510174095630646},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.39477548003196716},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.1608363389968872},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.10575169324874878},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.045373737812042236}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1039/a701656e","doi":"https://doi.org/10.1039/a701656e","is_oa":false,"landing_page_url":"https://doi.org/10.1039/a701656e","pdf_url":null,"source":{"id":"https://openalex.org/S10145039","display_name":"Journal of the Chemical Society Faraday Transactions","issn_l":"0956-5000","issn":["0956-5000","1364-5455"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":["norway-1"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of the Chemical Society, Faraday Transactions","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":26,"referenced_works":["https://openalex.org/W1972470952","https://openalex.org/W1974199042","https://openalex.org/W1974805109","https://openalex.org/W1982356449","https://openalex.org/W1995651127","https://openalex.org/W2010567375","https://openalex.org/W2016855763","https://openalex.org/W2022699009","https://openalex.org/W2023271753","https://openalex.org/W2039650540","https://openalex.org/W2042944554","https://openalex.org/W2044510640","https://openalex.org/W2045954277","https://openalex.org/W2046412723","https://openalex.org/W2052419858","https://openalex.org/W2059165587","https://openalex.org/W2061137728","https://openalex.org/W2071420013","https://openalex.org/W2077973224","https://openalex.org/W2084189499","https://openalex.org/W2111601518","https://openalex.org/W2127336290","https://openalex.org/W2143981217","https://openalex.org/W2148992003","https://openalex.org/W2169798323","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W1973232569","https://openalex.org/W2045068743","https://openalex.org/W2088266750","https://openalex.org/W2318839127","https://openalex.org/W2048506528","https://openalex.org/W2146357572","https://openalex.org/W2163268743","https://openalex.org/W1993614031","https://openalex.org/W940246067","https://openalex.org/W2086498258"],"abstract_inverted_index":{"Conformations":[0],"and":[1,15,39,59,95,149,167,175,209,224,239],"rotational":[2,105,159,195,220,253],"barriers":[3,160],"of":[4,33,107,128,133,193,204,251],"2,2\u2032-bi-1H-imidazole":[5],"(1)":[6,202],"have":[7,50,62,198],"been":[8],"investigated":[9],"by":[10,136,147,154,162],"using":[11],"semiempirical,":[12],"ab":[13,57],"initio,":[14],"density":[16],"functional":[17],"theory":[18],"(DFT)":[19],"calculations.":[20],"All":[21],"theoretical":[22],"methods":[23,49,138,165],"employed":[24],"in":[25,247],"this":[26,134],"study":[27],"agree":[28],"that":[29],"the":[30,36,40,103,110,126,157,163,173,183,191,194,205,210,226,249,252],"trans":[31],"conformation":[32,42,112],"1":[34,108],"is":[35,43,85,113,120],"global":[37],"minimum,":[38],"cis":[41,71,111],"a":[44,68],"transition":[45],"state.":[46],"Although":[47],"semiempirical":[48,137],"located":[51],"only":[52],"these":[53,82,235],"two":[54,77],"stationary":[55],"points,":[56],"initio":[58],"DFT":[60],"calculations":[61,124],"found":[63],"additional":[64],"local":[65,83],"minima":[66,84],"at":[67,81,90,93,97,172],"slightly":[69],"skewed":[70],"conformation.":[72],"The":[73],"torsional":[74],"angle":[75],"between":[76],"imidazole":[78],"ring":[79],"planes":[80],"calculated":[86],"to":[87,188,200,242],"be":[88],"26.3\u00b0":[89],"HF/3-21G,":[91],"45.9\u00b0":[92],"HF/6-31G*,":[94],"37.8\u00b0":[96],"B3LYP/6-31G*.":[98],"Our":[99],"best":[100],"estimate":[101],"for":[102,219],"overall":[104,158],"barrier":[106,135],"through":[109],"11.8":[114],"kcal":[115,144,151,169],"mol":[116,145,152,170],"-1":[117,146,153,171],",":[118],"which":[119],"obtained":[121],"from":[122],"B3LYP/6-31G*":[123,184],"with":[125],"correction":[127],"zero-point":[129],"vibrational":[130],"energy.":[131],"Estimations":[132],"are":[139,179],"significantly":[140],"lower":[141],"than":[142,182],"8.6":[143],"AM1,":[148],"10.6":[150],"PM3,":[155],"while":[156],"predicted":[161],"SCF":[164],"(15.6":[166],"13.6":[168],"HF/3-21G":[174],"HF/6-31G*":[176],"levels,":[177],"respectively)":[178],"considerably":[180],"higher":[181],"result.":[185],"In":[186],"order":[187],"better":[189],"understand":[190],"origins":[192],"barrier,":[196],"we":[197],"attempted":[199],"analyze":[201],"changes":[203],"electrostatic":[206,237],"potential":[207,221],"maps":[208],"V":[211],"min":[212],"(r)":[213],"values,":[214],"(2)":[215],"Fourier":[216],"expansion":[217],"terms":[218],"energy":[222],"functions,":[223],"(3)":[225],"bond":[227],"length":[228],"change":[229],"during":[230],"internal":[231],"rotation.":[232],"Based":[233],"on":[234],"analyses,":[236],"interaction":[238],"\u03c0-conjugation":[240],"appear":[241],"play":[243],"an":[244],"important":[245],"role":[246],"forming":[248],"shape":[250],"barrier.":[254]},"counts_by_year":[],"updated_date":"2026-07-30T17:31:21.811387","created_date":"2016-06-24T00:00:00"}