{"id":"https://openalex.org/W2056240957","doi":"https://doi.org/10.1002/(sici)1096-987x(199709)18:12<1523::aid-jcc9>3.0.co;2-l","title":"Rotational barriers of disilane, hexafluorodisilane, and hexamethyldisilane:Ab initio, density functional, and molecular mechanics (MM3) studies","display_name":"Rotational barriers of disilane, hexafluorodisilane, and hexamethyldisilane:Ab initio, density functional, and molecular mechanics (MM3) studies","publication_year":1997,"publication_date":"1997-09-01","ids":{"openalex":"https://openalex.org/W2056240957","doi":"https://doi.org/10.1002/(sici)1096-987x(199709)18:12<1523::aid-jcc9>3.0.co;2-l","mag":"2056240957"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199709)18:12<1523::aid-jcc9>3.0.co;2-l","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199709)18:12<1523::aid-jcc9>3.0.co;2-l","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/A5016146978","display_name":"Soo Gyeong Cho","orcid":"https://orcid.org/0000-0002-9227-8741"},"institutions":[{"id":"https://openalex.org/I2801036362","display_name":"Agency for Defense Development","ror":"https://ror.org/05fhe0r85","country_code":"KR","type":"government","lineage":["https://openalex.org/I1327899338","https://openalex.org/I1344042128","https://openalex.org/I2801036362","https://openalex.org/I2801339556"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Soo Gyeong Cho","raw_affiliation_strings":["Agency for Defense Development, P.O. Box 35-1, Yuseong, Taejon 305-600, Korea","Agency for Defense Development, P.O. Box 35-1, Yuseong, Taejon, 305-600, Korea"],"affiliations":[{"raw_affiliation_string":"Agency for Defense Development, P.O. Box 35-1, Yuseong, Taejon 305-600, Korea","institution_ids":["https://openalex.org/I2801036362"]},{"raw_affiliation_string":"Agency for Defense Development, P.O. Box 35-1, Yuseong, Taejon, 305-600, Korea","institution_ids":["https://openalex.org/I2801036362"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087612082","display_name":"One Kwon Rim","orcid":null},"institutions":[{"id":"https://openalex.org/I2801036362","display_name":"Agency for Defense Development","ror":"https://ror.org/05fhe0r85","country_code":"KR","type":"government","lineage":["https://openalex.org/I1327899338","https://openalex.org/I1344042128","https://openalex.org/I2801036362","https://openalex.org/I2801339556"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"One Kwon Rim","raw_affiliation_strings":["Agency for Defense Development, P.O. Box 35-1, Yuseong, Taejon 305-600, Korea","Agency for Defense Development, P.O. Box 35-1, Yuseong, Taejon, 305-600, Korea"],"affiliations":[{"raw_affiliation_string":"Agency for Defense Development, P.O. Box 35-1, Yuseong, Taejon 305-600, Korea","institution_ids":["https://openalex.org/I2801036362"]},{"raw_affiliation_string":"Agency for Defense Development, P.O. Box 35-1, Yuseong, Taejon, 305-600, Korea","institution_ids":["https://openalex.org/I2801036362"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5076132597","display_name":"Gyoosoon Park","orcid":null},"institutions":[{"id":"https://openalex.org/I110273157","display_name":"Kookmin University","ror":"https://ror.org/0049erg63","country_code":"KR","type":"education","lineage":["https://openalex.org/I110273157"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Gyoosoon Park","raw_affiliation_strings":["Department of Chemistry, Kookmin University, Seoul 136-702, Korea","Department of Chemistry Kookmin University Seoul 136-702 Korea"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Kookmin University, Seoul 136-702, Korea","institution_ids":["https://openalex.org/I110273157"]},{"raw_affiliation_string":"Department of Chemistry Kookmin University Seoul 136-702 Korea","institution_ids":["https://openalex.org/I110273157"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5016146978"],"corresponding_institution_ids":["https://openalex.org/I2801036362"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.5799,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.62756637,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":95},"biblio":{"volume":"18","issue":"12","first_page":"1523","last_page":"1533"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10807","display_name":"Synthesis and characterization of novel inorganic/organometallic compounds","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"}},"topics":[{"id":"https://openalex.org/T10807","display_name":"Synthesis and characterization of novel inorganic/organometallic compounds","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/T11878","display_name":"Solid-state spectroscopy and crystallography","score":0.9947999715805054,"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"}},{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9929999709129333,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"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/disilane","display_name":"Disilane","score":0.8291025161743164},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.703425943851471},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5667961239814758},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5566575527191162},{"id":"https://openalex.org/keywords/bond-length","display_name":"Bond length","score":0.5264533162117004},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5137987732887268},{"id":"https://openalex.org/keywords/molecular-vibration","display_name":"Molecular vibration","score":0.417752742767334},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.3601815402507782},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.35259681940078735},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3364138603210449},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.23916015028953552},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.2200552225112915}],"concepts":[{"id":"https://openalex.org/C2776259327","wikidata":"https://www.wikidata.org/wiki/Q116073","display_name":"Disilane","level":3,"score":0.8291025161743164},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.703425943851471},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5667961239814758},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5566575527191162},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.5264533162117004},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5137987732887268},{"id":"https://openalex.org/C24123453","wikidata":"https://www.wikidata.org/wiki/Q900121","display_name":"Molecular vibration","level":3,"score":0.417752742767334},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3601815402507782},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.35259681940078735},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3364138603210449},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.23916015028953552},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2200552225112915},{"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/C2778024649","wikidata":"https://www.wikidata.org/wiki/Q410572","display_name":"Silane","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199709)18:12<1523::aid-jcc9>3.0.co;2-l","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199709)18:12<1523::aid-jcc9>3.0.co;2-l","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":0.4300000071525574,"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":53,"referenced_works":["https://openalex.org/W373661721","https://openalex.org/W1482089453","https://openalex.org/W1579772408","https://openalex.org/W1970655297","https://openalex.org/W1975409477","https://openalex.org/W1976538950","https://openalex.org/W1979857834","https://openalex.org/W1984018752","https://openalex.org/W1986350466","https://openalex.org/W1992049777","https://openalex.org/W1993007154","https://openalex.org/W1995726113","https://openalex.org/W1996244594","https://openalex.org/W2004592326","https://openalex.org/W2005571746","https://openalex.org/W2006806329","https://openalex.org/W2011632570","https://openalex.org/W2012982996","https://openalex.org/W2015002937","https://openalex.org/W2023271753","https://openalex.org/W2028175105","https://openalex.org/W2029954080","https://openalex.org/W2034398917","https://openalex.org/W2038572814","https://openalex.org/W2041893866","https://openalex.org/W2044940178","https://openalex.org/W2046412723","https://openalex.org/W2049544094","https://openalex.org/W2051380736","https://openalex.org/W2051707493","https://openalex.org/W2054474657","https://openalex.org/W2055639835","https://openalex.org/W2057715237","https://openalex.org/W2059567150","https://openalex.org/W2064262385","https://openalex.org/W2069837085","https://openalex.org/W2070677923","https://openalex.org/W2075379163","https://openalex.org/W2075850942","https://openalex.org/W2078345065","https://openalex.org/W2079762754","https://openalex.org/W2086957099","https://openalex.org/W2088683848","https://openalex.org/W2090711392","https://openalex.org/W2092717154","https://openalex.org/W2094642658","https://openalex.org/W2133621311","https://openalex.org/W2135694311","https://openalex.org/W2138151464","https://openalex.org/W2143981217","https://openalex.org/W2943419509","https://openalex.org/W3004448939","https://openalex.org/W3005356552"],"related_works":["https://openalex.org/W2016650091","https://openalex.org/W1963660146","https://openalex.org/W1999133759","https://openalex.org/W2127975997","https://openalex.org/W2033366010","https://openalex.org/W2087954753","https://openalex.org/W1965902367","https://openalex.org/W2784421343","https://openalex.org/W2049956662","https://openalex.org/W2087065476"],"abstract_inverted_index":{"We":[0,26,91,111],"investigated":[1],"structures,":[2],"vibrational":[3,47,205,271,281],"frequencies,":[4],"and":[5,13,22,37,43,76,109,115,128,134,148,172,186,203,207,232,238,264,273],"rotational":[6,236,262],"barriers":[7,237,263],"of":[8,31,97,125,140,178,197,267],"disilane":[9],"(Si2H6),":[10],"hexafluorodisilane":[11],"(Si2F6),":[12],"hexamethyldisilane":[14],"(Si2Me6)":[15],"by":[16,101,145],"using":[17,146],"ab":[18,246,258],"initio":[19,247,259],"molecular":[20],"orbital":[21],"density":[23,72],"functional":[24,73],"theories.":[25],"employed":[27],"four":[28],"different":[29],"levels":[30],"theories":[32,74],"(i.e.,":[33],"HF/6\u201331G*,":[34],"MP2/6\u201331G*,":[35],"BLYP/6\u201331G*,":[36],"B3LYP/6\u201331G*)":[38,77],"to":[39,44,130,154,175,194],"optimize":[40],"the":[41,46,93,98,117,122,158,166,176,179,183],"structures":[42],"calculate":[45],"frequencies":[48,70],"(except":[49],"for":[50,121],"Si2Me6":[51,129,173],"at":[52],"MP2/6\u201331G*).":[53],"MP2/6\u201331G*":[54],"calculations":[55,63,114,229,254],"reproduce":[56],"experimental":[57,84,219],"bond":[58,67],"lengths":[59],"well,":[60],"while":[61],"BLYP/6\u201331G*":[62],"largely":[64],"overestimate":[65],"some":[66,280],"lengths.":[68],"Vibrational":[69],"from":[71],"(BLYP/6\u201331G*":[75],"were":[78,162,190,214,241],"in":[79,151,170,215,261,279],"reasonably":[80],"good":[81,216],"agreement":[82,217],"with":[83,218,243],"values":[85,96,120,161,169,189,213,220],"without":[86],"employing":[87],"additional":[88],"correction":[89],"factors.":[90],"calculated":[92,210,235],"\u0394G\u2021(298":[94,118,159,187,211],"K)":[95,119,160,168,185,188,212],"internal":[99,123],"rotation":[100,124],"correcting":[102],"zero-point":[103,202],"vibration":[104,107],"energies,":[105,108,206],"thermal":[106,204],"entropies.":[110,208],"performed":[112,227],"CISD/6\u201331G*//MP2/6\u201331G*":[113],"found":[116],"Si2H6,":[126],"Si2F6,":[127],"be":[131],"1.36,":[132],"2.06,":[133],"2.69":[135],"kcal/mol,":[136],"respectively.":[137],"The":[138],"performance":[139],"this":[141,251],"level":[142,245,257],"was":[143],"verified":[144],"G2":[147],"G2(MP2)":[149],"methods":[150],"Si2H6.":[152],"According":[153],"our":[155],"theoretical":[156],"results,":[157],"marginally":[163],"greater":[164],"than":[165],"\u0394E\u2021(0":[167,184],"Si2F6":[171],"due":[174,193],"contribution":[177],"entropy.":[180],"In":[181,223],"Si2H6":[182,231,268],"coincidently":[191],"similar":[192],"a":[195],"cancellation":[196],"two":[198],"opposing":[199],"contributions":[200],"between":[201],"Our":[209],"published":[221],"recently.":[222],"addition,":[224],"we":[225],"also":[226],"MM3":[228,234,253],"on":[230,250],"Si2Me6.":[233],"thermodynamic":[239,265],"properties":[240,266],"compared":[242],"high":[244,256],"results.":[248],"Based":[249],"comparison,":[252],"reproduced":[255],"results":[260],"derivatives":[269],"including":[270],"energies":[272],"entropies,":[274],"although":[275],"large":[276],"errors":[277],"exist":[278],"frequencies.":[282],"\u00a9":[283],"1997":[284,295],"John":[285],"Wiley":[286],"&":[287],"Sons,":[288],"Inc.":[289],"J":[290],"Comput":[291],"Chem":[292],"18:":[293],"1523\u20131533,":[294]},"counts_by_year":[{"year":2021,"cited_by_count":2},{"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"}
