{"id":"https://openalex.org/W2167628643","doi":"https://doi.org/10.1002/jcc.540160903","title":"A density functional treatment of organolithium compounds: Comparison to <i>ab initio</i>, semiempirical, and experimental results","display_name":"A density functional treatment of organolithium compounds: Comparison to <i>ab initio</i>, semiempirical, and experimental results","publication_year":1995,"publication_date":"1995-09-01","ids":{"openalex":"https://openalex.org/W2167628643","doi":"https://doi.org/10.1002/jcc.540160903","mag":"2167628643"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540160903","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160903","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/A5009212177","display_name":"Lawrence M. Pratt","orcid":"https://orcid.org/0000-0002-0757-6198"},"institutions":[{"id":"https://openalex.org/I52064589","display_name":"Clark Atlanta University","ror":"https://ror.org/0397tsa92","country_code":"US","type":"education","lineage":["https://openalex.org/I52064589"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Lawrence M. Pratt","raw_affiliation_strings":["Department of Chemistry, Clark Atlanta University, Atlanta, Georgia 30314"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Clark Atlanta University, Atlanta, Georgia 30314","institution_ids":["https://openalex.org/I52064589"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101881384","display_name":"Ishrat M. Khan","orcid":"https://orcid.org/0000-0002-4293-8051"},"institutions":[{"id":"https://openalex.org/I52064589","display_name":"Clark Atlanta University","ror":"https://ror.org/0397tsa92","country_code":"US","type":"education","lineage":["https://openalex.org/I52064589"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Ishrat M. Khan","raw_affiliation_strings":["Department of Chemistry, Clark Atlanta University, Atlanta, Georgia 30314"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Clark Atlanta University, Atlanta, Georgia 30314","institution_ids":["https://openalex.org/I52064589"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5009212177","https://openalex.org/A5101881384"],"corresponding_institution_ids":["https://openalex.org/I52064589"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":6.464,"has_fulltext":false,"cited_by_count":63,"citation_normalized_percentile":{"value":0.97751702,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"16","issue":"9","first_page":"1067","last_page":"1080"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12228","display_name":"Coordination Chemistry and Organometallics","score":0.9998000264167786,"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"}},"topics":[{"id":"https://openalex.org/T12228","display_name":"Coordination Chemistry and Organometallics","score":0.9998000264167786,"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"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9975000023841858,"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/T10807","display_name":"Synthesis and characterization of novel inorganic/organometallic compounds","score":0.996399998664856,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/mndo","display_name":"MNDO","score":0.9753254055976868},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7550860643386841},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.710779070854187},{"id":"https://openalex.org/keywords/lithium","display_name":"Lithium (medication)","score":0.7095691561698914},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.6536833047866821},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5826345682144165},{"id":"https://openalex.org/keywords/bond-length","display_name":"Bond length","score":0.467134952545166},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.43659836053848267},{"id":"https://openalex.org/keywords/basis-set","display_name":"Basis set","score":0.415892630815506},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.185898095369339},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.14531859755516052}],"concepts":[{"id":"https://openalex.org/C2778153843","wikidata":"https://www.wikidata.org/wiki/Q6716898","display_name":"MNDO","level":3,"score":0.9753254055976868},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7550860643386841},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.710779070854187},{"id":"https://openalex.org/C2778541603","wikidata":"https://www.wikidata.org/wiki/Q152763","display_name":"Lithium (medication)","level":2,"score":0.7095691561698914},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.6536833047866821},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5826345682144165},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.467134952545166},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.43659836053848267},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.415892630815506},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.185898095369339},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.14531859755516052},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C134018914","wikidata":"https://www.wikidata.org/wiki/Q162606","display_name":"Endocrinology","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540160903","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160903","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":[{"score":0.44999998807907104,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320306101","display_name":"National Aeronautics and Space Administration","ror":"https://ror.org/027ka1x80"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":39,"referenced_works":["https://openalex.org/W60326885","https://openalex.org/W1965752441","https://openalex.org/W1966132341","https://openalex.org/W1976106600","https://openalex.org/W1982242933","https://openalex.org/W1985305274","https://openalex.org/W1985777892","https://openalex.org/W1988382713","https://openalex.org/W1988927058","https://openalex.org/W1989890074","https://openalex.org/W1996148920","https://openalex.org/W2003568853","https://openalex.org/W2006968423","https://openalex.org/W2008793414","https://openalex.org/W2012522442","https://openalex.org/W2014030314","https://openalex.org/W2018687079","https://openalex.org/W2024612447","https://openalex.org/W2038722526","https://openalex.org/W2041036055","https://openalex.org/W2041069766","https://openalex.org/W2059852089","https://openalex.org/W2060671473","https://openalex.org/W2064601411","https://openalex.org/W2067071816","https://openalex.org/W2073471248","https://openalex.org/W2083299394","https://openalex.org/W2084656015","https://openalex.org/W2090193990","https://openalex.org/W2095522644","https://openalex.org/W2102862096","https://openalex.org/W2943461695","https://openalex.org/W2949382227","https://openalex.org/W2949384676","https://openalex.org/W2950255456","https://openalex.org/W2951672535","https://openalex.org/W2952519784","https://openalex.org/W2952893724","https://openalex.org/W3004969791"],"related_works":["https://openalex.org/W1994111383","https://openalex.org/W2010850091","https://openalex.org/W2008843867","https://openalex.org/W1989539921","https://openalex.org/W1968849360","https://openalex.org/W1989614561","https://openalex.org/W2042265971","https://openalex.org/W2025967722","https://openalex.org/W2073415965","https://openalex.org/W1979180914"],"abstract_inverted_index":{"Abstract":[0],"Density":[1],"functional":[2,80],"calculations":[3,81],"on":[4],"several":[5],"classes":[6],"of":[7,26,29,77,133,145,177],"organolithium":[8,30,74],"compounds":[9,13,31,58],"are":[10,24,42,87],"described.":[11],"The":[12,39],"studied":[14],"include":[15],"lithium":[16,153],"bonds":[17,151],"to":[18,44,52,63,125,157],"carbon,":[19],"oxygen,":[20],"and":[21,23,62,95,113],"nitrogen":[22],"representative":[25],"most":[27],"types":[28],"that":[32],"have":[33,53],"appeared":[34],"in":[35,57,88,140,152,171],"the":[36,78,167],"recent":[37],"literature.":[38],"computational":[40],"results":[41],"compared":[43],"those":[45,106,118,144],"using":[46],"MNDO,":[47,121,165],"which":[48,66,122],"has":[49],"been":[50],"shown":[51],"some":[54,68],"serious":[55],"deficiencies":[56],"involving":[59],"carbon\u2013lithium":[60,99,127],"bonds,":[61],"PM3":[64],"results,":[65],"offer":[67],"improvement":[69],"over":[70],"MNDO":[71],"for":[72,174],"many":[73],"compounds.":[75],"Most":[76],"density":[79],"with":[82,91,143],"a":[83],"large":[84],"basis":[85],"set":[86],"good":[89,141],"agreement":[90,142,173],"available":[92],"ab":[93,110,147],"initio":[94,111,148],"experimental":[96],"data.":[97],"Calculated":[98],"bond":[100,128],"lengths":[101,129],"were":[102,114,138,155,170],"slightly":[103,159],"shorter":[104,160],"than":[105,117,163],"calculated":[107,119,135,156],"by":[108,120,136,161,164,181],"other":[109,146],"methods":[112,169],"substantially":[115],"longer":[116],"is":[123],"known":[124],"underestimate":[126],"severely.":[130],"Dimerization":[131],"energies":[132],"methyllithium,":[134],"DMol,":[137],"also":[139],"calculations.":[149],"Lithium\u2013nitrogen":[150],"amides":[154],"be":[158],"DMol":[162],"although":[166],"two":[168],"qualitative":[172],"this":[175],"type":[176],"compound.":[178],"\u00a9":[179],"1995":[180],"John":[182],"Wiley":[183],"&amp;":[184],"Sons,":[185],"Inc.":[186]},"counts_by_year":[{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}