{"id":"https://openalex.org/W2093900061","doi":"https://doi.org/10.1002/(sici)1096-987x(199605)17:7<767::aid-jcc2>3.0.co;2-q","title":"The structure of 1-chlorosilatrane: Anab initio molecular orbital and a density functional theory study","display_name":"The structure of 1-chlorosilatrane: Anab initio molecular orbital and a density functional theory study","publication_year":1996,"publication_date":"1996-05-01","ids":{"openalex":"https://openalex.org/W2093900061","doi":"https://doi.org/10.1002/(sici)1096-987x(199605)17:7<767::aid-jcc2>3.0.co;2-q","mag":"2093900061"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199605)17:7<767::aid-jcc2>3.0.co;2-q","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199605)17:7<767::aid-jcc2>3.0.co;2-q","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/A5069666582","display_name":"G\u00e1bor I. Csonka","orcid":"https://orcid.org/0000-0001-5701-4401"},"institutions":[{"id":"https://openalex.org/I106118109","display_name":"E\u00f6tv\u00f6s Lor\u00e1nd University","ror":"https://ror.org/01jsq2704","country_code":"HU","type":"education","lineage":["https://openalex.org/I106118109"]},{"id":"https://openalex.org/I4210161853","display_name":"Budapest Institute","ror":"https://ror.org/050hvq478","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4210161853"]}],"countries":["HU"],"is_corresponding":true,"raw_author_name":"G\ufffdbor I. Csonka","raw_affiliation_strings":["Department of Inorganic Chemistry, Technical University of Budapest, H-1521 Budapest, Hungary"],"affiliations":[{"raw_affiliation_string":"Department of Inorganic Chemistry, Technical University of Budapest, H-1521 Budapest, Hungary","institution_ids":["https://openalex.org/I4210161853","https://openalex.org/I106118109"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110113881","display_name":"P. Hencsei","orcid":null},"institutions":[{"id":"https://openalex.org/I106118109","display_name":"E\u00f6tv\u00f6s Lor\u00e1nd University","ror":"https://ror.org/01jsq2704","country_code":"HU","type":"education","lineage":["https://openalex.org/I106118109"]},{"id":"https://openalex.org/I4210161853","display_name":"Budapest Institute","ror":"https://ror.org/050hvq478","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4210161853"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"P\ufffdl Hencsei","raw_affiliation_strings":["Department of Inorganic Chemistry, Technical University of Budapest, H-1521 Budapest, Hungary"],"affiliations":[{"raw_affiliation_string":"Department of Inorganic Chemistry, Technical University of Budapest, H-1521 Budapest, Hungary","institution_ids":["https://openalex.org/I4210161853","https://openalex.org/I106118109"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5069666582"],"corresponding_institution_ids":["https://openalex.org/I106118109","https://openalex.org/I4210161853"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.0367,"has_fulltext":false,"cited_by_count":24,"citation_normalized_percentile":{"value":0.75873789,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"17","issue":"7","first_page":"767","last_page":"780"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":1.0,"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":1.0,"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/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":0.9997000098228455,"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/T10807","display_name":"Synthesis and characterization of novel inorganic/organometallic compounds","score":0.9993000030517578,"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/basis-set","display_name":"Basis set","score":0.7126717567443848},{"id":"https://openalex.org/keywords/bond-length","display_name":"Bond length","score":0.6403833031654358},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5593445897102356},{"id":"https://openalex.org/keywords/molecular-geometry","display_name":"Molecular geometry","score":0.532015323638916},{"id":"https://openalex.org/keywords/polarizability","display_name":"Polarizability","score":0.5209078192710876},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.5131031274795532},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.4273435175418854},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.42513716220855713},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.33142924308776855},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.32314956188201904},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.24899399280548096},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.24522867798805237},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.14500808715820312},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"Crystal structure","score":0.1104707419872284}],"concepts":[{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.7126717567443848},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.6403833031654358},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5593445897102356},{"id":"https://openalex.org/C193547582","wikidata":"https://www.wikidata.org/wiki/Q911331","display_name":"Molecular geometry","level":3,"score":0.532015323638916},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.5209078192710876},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5131031274795532},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4273435175418854},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.42513716220855713},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.33142924308776855},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.32314956188201904},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.24899399280548096},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.24522867798805237},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.14500808715820312},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.1104707419872284},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199605)17:7<767::aid-jcc2>3.0.co;2-q","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199605)17:7<767::aid-jcc2>3.0.co;2-q","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":0.7300000190734863,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":29,"referenced_works":["https://openalex.org/W1578180686","https://openalex.org/W1970148666","https://openalex.org/W1976484371","https://openalex.org/W1978857818","https://openalex.org/W1979322404","https://openalex.org/W1990310716","https://openalex.org/W1993013485","https://openalex.org/W2002673819","https://openalex.org/W2004938182","https://openalex.org/W2013706878","https://openalex.org/W2029581677","https://openalex.org/W2030687437","https://openalex.org/W2032010624","https://openalex.org/W2033990154","https://openalex.org/W2035392203","https://openalex.org/W2038533471","https://openalex.org/W2046412723","https://openalex.org/W2062266131","https://openalex.org/W2064262385","https://openalex.org/W2080598814","https://openalex.org/W2081527669","https://openalex.org/W2086957099","https://openalex.org/W2140352066","https://openalex.org/W2143981217","https://openalex.org/W2414759146","https://openalex.org/W2797569809","https://openalex.org/W2943419509","https://openalex.org/W2952356050","https://openalex.org/W4234515160"],"related_works":["https://openalex.org/W1983148835","https://openalex.org/W2620453713","https://openalex.org/W1989614561","https://openalex.org/W2039508568","https://openalex.org/W2962752589","https://openalex.org/W2042265971","https://openalex.org/W2025967722","https://openalex.org/W2044744623","https://openalex.org/W2012102807","https://openalex.org/W2005280937"],"abstract_inverted_index":{"The":[0,60,79,93,140,175,244,272],"molecular":[1],"geometries":[2],"of":[3,48,52,182,209,222],"the":[4,14,46,50,53,57,68,84,100,114,123,127,130,138,164,179,183,195,206,210,215,220,260],"1-chloro-,":[5],"1-fluoro-,":[6],"1-methyl-,":[7],"and":[8,24,33,37,67,129,151,199,201,228,263],"1-hydrogenosilatranes":[9],"were":[10,276],"fully":[11],"optimized":[12],"by":[13,28,38,278,283],"restricted":[15],"Hartree-Fock":[16],"(HF)":[17],"method":[18],"supplemented":[19],"with":[20,45,137],"3-21G,":[21],"3-21G(d),":[22],"6-31G(d),":[23],"CEP-31G(d)":[25,34],"basis":[26,35,43,120,221],"sets;":[27,36],"MP2":[29],"calculations":[30,40,62,70,82,142,176,265],"using":[31,41],"6-31G(d)":[32],"GGA-DFT":[39,81,131,264,273],"6-31G(d5)":[42],"set":[44,121],"aim":[47],"locating":[49],"positions":[51],"local":[54],"minima":[55],"on":[56],"energy":[58],"hypersurface.":[59],"HF/6-31G(d)":[61],"predict":[63,98,143,177,247],"long":[64],"(>254":[65],"pm)":[66,74],"MP2/CEP":[69,124],"predicted":[71,241],"short":[72],"(\u223c225":[73],"equilibrium":[75,237],"Si(SINGLE":[76,89,101,156,256],"BOND)N":[77,90,102,157,257],"distances.":[78],"present":[80],"reproduce":[83],"available":[85],"gas":[86,167,235],"phase":[87,95,168,236],"experimental":[88,96,216,223],"distances":[91],"correctly.":[92],"solid":[94,173],"results":[97,116,125,132],"that":[99,144,178,267],"distance":[103,158],"is":[104,146,190,205,240,270],"shorter":[105],"in":[106,109,133],"1-chlorosilatrane":[107,145],"than":[108,149],"1-fluorosilatrane.":[110],"In":[111],"this":[112,268],"respect":[113],"HF":[115],"show":[117],"a":[118,154,234,248],"strong":[119],"dependence,":[122],"contradict":[126],"experiment,":[128],"electrolytic":[134],"medium":[135],"agree":[136],"experiment.":[139],"latter":[141],"more":[147],"polarizable":[148],"1-fluorosilatrane":[150],"also":[152],"support":[153],"general":[155],"shortening":[159],"trend":[160],"for":[161,214,242],"silatranes":[162],"during":[163],"transition":[165],"from":[166],"to":[169,192],"polar":[170],"liquid":[171],"or":[172],"phase.":[174],"ethoxy":[180],"links":[181],"silatrane":[184],"skeleton":[185],"are":[186],"flexible.":[187],"Consequently,":[188],"it":[189],"difficult":[191],"measure":[193],"experimentally":[194],"related":[196],"bond":[197,200],"lengths":[198],"torsion":[202],"angles.":[203],"This":[204],"probable":[207],"origin":[208],"surprisingly":[211],"large":[212],"differences":[213],"structural":[217],"parameters.":[218],"On":[219],"analogies,":[224],"ab":[225,261],"initio":[226,262],"calculations,":[227,233],"density":[229],"functional":[230],"theory":[231],"(DFT)":[232],"(re)":[238],"geometry":[239,274],"1-chlorosilatrane.":[243],"semiempirical":[245],"methods":[246],"so-called":[249],"exo":[250],"minimum":[251],"(at":[252],"above":[253],"310":[254],"pm":[255],"distance);":[258],"however,":[259],"suggest":[266],"form":[269],"nonexistent.":[271],"optima":[275],"characterized":[277],"frequency":[279],"analysis.":[280],"\u00a9":[281],"1996":[282],"John":[284],"Wiley":[285],"&":[286],"Sons,":[287],"Inc.":[288]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2026-04-21T08:09:41.155169","created_date":"2025-10-10T00:00:00"}
