{"id":"https://openalex.org/W2081594568","doi":"https://doi.org/10.1002/(sici)1096-987x(19961130)17:15<1696::aid-jcc2>3.0.co;2-k","title":"Ab initio MO study of selected aluminum and boron chlorides and fluorides: Comparison with11B NMR spectra of a tetrachloroborate melt","display_name":"Ab initio MO study of selected aluminum and boron chlorides and fluorides: Comparison with11B NMR spectra of a tetrachloroborate melt","publication_year":1996,"publication_date":"1996-11-30","ids":{"openalex":"https://openalex.org/W2081594568","doi":"https://doi.org/10.1002/(sici)1096-987x(19961130)17:15<1696::aid-jcc2>3.0.co;2-k","mag":"2081594568"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19961130)17:15<1696::aid-jcc2>3.0.co;2-k","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19961130)17:15<1696::aid-jcc2>3.0.co;2-k","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/A5002577080","display_name":"Stephen D. Williams","orcid":"https://orcid.org/0000-0003-1960-8158"},"institutions":[{"id":"https://openalex.org/I430192","display_name":"Appalachian State University","ror":"https://ror.org/051m4vc48","country_code":"US","type":"education","lineage":["https://openalex.org/I430192"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Stephen D. Williams","raw_affiliation_strings":["Department of Chemistry, Appalachian State University, Boone, North Carolina 28608","Department of Chemistry Appalachian State University Boone North Carolina 28608"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Appalachian State University, Boone, North Carolina 28608","institution_ids":["https://openalex.org/I430192"]},{"raw_affiliation_string":"Department of Chemistry Appalachian State University Boone North Carolina 28608","institution_ids":["https://openalex.org/I430192"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065499644","display_name":"Warren W. Harper","orcid":"https://orcid.org/0000-0002-3155-0975"},"institutions":[{"id":"https://openalex.org/I143302722","display_name":"University of Kentucky","ror":"https://ror.org/02k3smh20","country_code":"US","type":"education","lineage":["https://openalex.org/I143302722"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Warren Harper","raw_affiliation_strings":["Department of Chemistry, University of Kentucky, Lexington, Kentucky 40506"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Kentucky, Lexington, Kentucky 40506","institution_ids":["https://openalex.org/I143302722"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050943788","display_name":"G. Mamantov","orcid":null},"institutions":[{"id":"https://openalex.org/I75027704","display_name":"University of Tennessee at Knoxville","ror":"https://ror.org/020f3ap87","country_code":"US","type":"education","lineage":["https://openalex.org/I75027704"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Gleb Mamantov","raw_affiliation_strings":["Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996-1600","Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996\u20131600"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996-1600","institution_ids":["https://openalex.org/I75027704"]},{"raw_affiliation_string":"Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996\u20131600","institution_ids":["https://openalex.org/I75027704"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079058274","display_name":"Louis J. Tortorelli","orcid":null},"institutions":[{"id":"https://openalex.org/I75027704","display_name":"University of Tennessee at Knoxville","ror":"https://ror.org/020f3ap87","country_code":"US","type":"education","lineage":["https://openalex.org/I75027704"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Louis J. Tortorelli","raw_affiliation_strings":["Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996-1600","Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996\u20131600"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996-1600","institution_ids":["https://openalex.org/I75027704"]},{"raw_affiliation_string":"Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996\u20131600","institution_ids":["https://openalex.org/I75027704"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5001451901","display_name":"G. E. Shankle","orcid":null},"institutions":[{"id":"https://openalex.org/I41644977","display_name":"Angelo State University","ror":"https://ror.org/04n34rm95","country_code":"US","type":"education","lineage":["https://openalex.org/I41644977"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"George Shankle","raw_affiliation_strings":["Department of Chemistry, Angelo State University, San Angelo, Texas 76909"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Angelo State University, San Angelo, Texas 76909","institution_ids":["https://openalex.org/I41644977"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5002577080"],"corresponding_institution_ids":["https://openalex.org/I430192"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.1012,"has_fulltext":false,"cited_by_count":22,"citation_normalized_percentile":{"value":0.74192705,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"17","issue":"15","first_page":"1696","last_page":"1711"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T12557","display_name":"Inorganic Chemistry and Materials","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T10097","display_name":"Luminescence Properties of Advanced Materials","score":0.9977999925613403,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/basis-set","display_name":"Basis set","score":0.7822428345680237},{"id":"https://openalex.org/keywords/halogen","display_name":"Halogen","score":0.7197621464729309},{"id":"https://openalex.org/keywords/boron","display_name":"Boron","score":0.6872754693031311},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6721696853637695},{"id":"https://openalex.org/keywords/boron-trichloride","display_name":"Boron trichloride","score":0.6571062207221985},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.5855973958969116},{"id":"https://openalex.org/keywords/nmr-spectra-database","display_name":"NMR spectra database","score":0.5370280742645264},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.45994988083839417},{"id":"https://openalex.org/keywords/molecular-geometry","display_name":"Molecular geometry","score":0.4331366717815399},{"id":"https://openalex.org/keywords/standard-enthalpy-of-formation","display_name":"Standard enthalpy of formation","score":0.41030511260032654},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.39567017555236816},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3906349837779999},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.3719605803489685},{"id":"https://openalex.org/keywords/spectral-line","display_name":"Spectral line","score":0.333984375},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.27253323793411255},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.182733416557312},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.10295921564102173},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.07075518369674683}],"concepts":[{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.7822428345680237},{"id":"https://openalex.org/C46062151","wikidata":"https://www.wikidata.org/wiki/Q19605","display_name":"Halogen","level":3,"score":0.7197621464729309},{"id":"https://openalex.org/C501308230","wikidata":"https://www.wikidata.org/wiki/Q618","display_name":"Boron","level":2,"score":0.6872754693031311},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6721696853637695},{"id":"https://openalex.org/C2780814088","wikidata":"https://www.wikidata.org/wiki/Q415872","display_name":"Boron trichloride","level":3,"score":0.6571062207221985},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5855973958969116},{"id":"https://openalex.org/C67787023","wikidata":"https://www.wikidata.org/wiki/Q6954755","display_name":"NMR spectra database","level":3,"score":0.5370280742645264},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.45994988083839417},{"id":"https://openalex.org/C193547582","wikidata":"https://www.wikidata.org/wiki/Q911331","display_name":"Molecular geometry","level":3,"score":0.4331366717815399},{"id":"https://openalex.org/C147368240","wikidata":"https://www.wikidata.org/wiki/Q721706","display_name":"Standard enthalpy of formation","level":2,"score":0.41030511260032654},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.39567017555236816},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3906349837779999},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3719605803489685},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.333984375},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.27253323793411255},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.182733416557312},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10295921564102173},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.07075518369674683},{"id":"https://openalex.org/C1276947","wikidata":"https://www.wikidata.org/wiki/Q333","display_name":"Astronomy","level":1,"score":0.0},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19961130)17:15<1696::aid-jcc2>3.0.co;2-k","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19961130)17:15<1696::aid-jcc2>3.0.co;2-k","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/F4320338279","display_name":"Air Force Office of Scientific Research","ror":"https://ror.org/011e9bt93"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2081594568","https://openalex.org/W1997545632","https://openalex.org/W2088702344","https://openalex.org/W3156424397","https://openalex.org/W1996950724","https://openalex.org/W1985328886","https://openalex.org/W2045591473","https://openalex.org/W3155842368","https://openalex.org/W2062139749","https://openalex.org/W2082278418"],"abstract_inverted_index":{"Molecular":[0],"geometries":[1,48,60,105],"were":[2,49,61,90,106,117],"fully":[3],"optimized":[4,51],"for":[5,78,85,92],"AlCl3,":[6],"AlCl4-,":[7],"Al2Cl6,":[8],"Al2Cl7-,":[9],"AlF3,":[10],"AlF4-,":[11],"Al2F6,":[12],"Al2F7-,":[13],"BCl3,":[14],"BCl4-,":[15],"B2Cl6,":[16],"B2Cl7-,":[17],"BF3,":[18],"BF4-,":[19],"B2F6,":[20],"and":[21,82,135,146],"B2F7-,":[22],"as":[23,25,108,202],"well":[24,121],"a":[26],"few":[27],"mixed":[28],"halogen":[29],"species,":[30,81],"at":[31,52,95],"the":[32,53,58,79,86,96,100,129,133,163,166,171],"Hartree-Fock":[33],"(HF)":[34],"level,":[35],"using":[36],"basis":[37,102,143,164],"sets":[38],"from":[39,66],"STO-3G":[40],"to":[41,63,142,158],"6\u2013311":[42],"+":[43],"G(d).":[44],"In":[45],"some":[46],"cases":[47],"also":[50],"MP2":[54],"level.":[55],"Where":[56],"possible,":[57],"computed":[59],"compared":[62],"known":[64,123],"structures":[65,134],"electron":[67],"or":[68,110],"X-ray":[69],"diffraction.":[70],"The":[71,104,151],"agreement":[72],"between":[73],"these":[74,119,194],"was":[75],"quite":[76],"good":[77],"neutral":[80],"somewhat":[83],"poorer":[84],"anions.":[87],"Vibrational":[88],"frequencies":[89],"calculated":[91],"all":[93],"species":[94,154],"HF":[97],"level":[98,147],"with":[99,122,140,185],"largest":[101],"set.":[103],"characterized":[107],"minima":[109],"transition":[111],"structures.":[112],"Various":[113],"formation":[114],"reaction":[115],"enthalpies":[116,136],"calculated;":[118],"compare":[120],"values.":[124],"More":[125],"extensive":[126],"calculations":[127],"on":[128,162],"BF3/BF4-":[130],"system":[131],"indicate":[132],"are":[137,188],"nearly":[138],"converged":[139],"respect":[141],"set":[144],"size":[145],"of":[148,165,170,175,180,182,200],"correlation":[149],"treatment.":[150],"previously":[152],"unknown":[153],"B2Cl7-":[155,201],"is":[156],"predicted":[157],"be":[159],"energetically":[160],"stable":[161],"calculations.":[167],"Some":[168],"features":[169,191],"11B":[172],"NMR":[173],"spectra":[174],"room":[176],"temperature":[177],"melts":[178,195],"consisting":[179],"mixtures":[181],"boron":[183],"trichloride":[184],"1-methyl-3-ethylimidazolium":[186],"chloride":[187],"presented.":[189],"These":[190],"suggest":[192],"that":[193],"may":[196],"contain":[197],"small":[198],"amounts":[199],"an":[203,206],"intermediate":[204],"in":[205],"exchange":[207],"reaction.":[208],"\u00a9":[209],"1996":[210],"by":[211],"John":[212],"Wiley":[213],"&":[214],"Sons,":[215],"Inc.":[216]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}