{"id":"https://openalex.org/W2056104588","doi":"https://doi.org/10.1002/(sici)1096-987x(199808)19:11<1205::aid-jcc1>3.0.co;2-o","title":"DFT-predicted structural, vibrational, and bonding properties of XSiO and X2SiO (X=F, Cl, or Br) molecules","display_name":"DFT-predicted structural, vibrational, and bonding properties of XSiO and X2SiO (X=F, Cl, or Br) molecules","publication_year":1998,"publication_date":"1998-08-01","ids":{"openalex":"https://openalex.org/W2056104588","doi":"https://doi.org/10.1002/(sici)1096-987x(199808)19:11<1205::aid-jcc1>3.0.co;2-o","mag":"2056104588"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199808)19:11<1205::aid-jcc1>3.0.co;2-o","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199808)19:11<1205::aid-jcc1>3.0.co;2-o","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/A5020359389","display_name":"M. E. Alikhani","orcid":"https://orcid.org/0000-0001-8412-4147"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"M. E. Alikhani","raw_affiliation_strings":["Laboratoire de Spectrochimie Mole\u0301culaire (URA 508), Universite\u0301 P. et M. Curie, Paris, France","Laboratoire de Spectrochimie Mol\u00e9culaire (URA 508), Universit\u00e9 P. et M. Curie, Paris, France"],"affiliations":[{"raw_affiliation_string":"Laboratoire de Spectrochimie Mole\u0301culaire (URA 508), Universite\u0301 P. et M. Curie, Paris, France","institution_ids":[]},{"raw_affiliation_string":"Laboratoire de Spectrochimie Mol\u00e9culaire (URA 508), Universit\u00e9 P. et M. Curie, Paris, France","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5087158365","display_name":"Bernard Silvi","orcid":"https://orcid.org/0000-0002-3872-0121"},"institutions":[{"id":"https://openalex.org/I4210098902","display_name":"Laboratoire de Chimie Th\u00e9orique","ror":"https://ror.org/00tmb7y09","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I39804081","https://openalex.org/I4210098902","https://openalex.org/I4210128300"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"B. Silvi","raw_affiliation_strings":["Laboratoire de Chimie The\u0301orique (UPR 9070), Universite\u0301 P. et M. Curie, 4, Place Jussieu 75252, Paris Cedex 05, France","Laboratoire de Chimie Th\u00e9orique (UPR 9070), Universit\u00e9 P. et M. Curie, 4, Place Jussieu 75252, Paris Cedex 05, France"],"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie The\u0301orique (UPR 9070), Universite\u0301 P. et M. Curie, 4, Place Jussieu 75252, Paris Cedex 05, France","institution_ids":["https://openalex.org/I4210098902"]},{"raw_affiliation_string":"Laboratoire de Chimie Th\u00e9orique (UPR 9070), Universit\u00e9 P. et M. Curie, 4, Place Jussieu 75252, Paris Cedex 05, France","institution_ids":["https://openalex.org/I4210098902"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5087158365"],"corresponding_institution_ids":["https://openalex.org/I4210098902"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.5002,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.8179555,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"19","issue":"11","first_page":"1205","last_page":"1214"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9994999766349792,"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"}},"topics":[{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9994999766349792,"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/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":0.9994999766349792,"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/T11746","display_name":"Inorganic and Organometallic Chemistry","score":0.9976000189781189,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/natural-bond-orbital","display_name":"Natural bond orbital","score":0.7232956886291504},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7151697874069214},{"id":"https://openalex.org/keywords/bent-molecular-geometry","display_name":"Bent molecular geometry","score":0.6769741177558899},{"id":"https://openalex.org/keywords/halogen","display_name":"Halogen","score":0.6132358908653259},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.5720930099487305},{"id":"https://openalex.org/keywords/atom","display_name":"Atom (system on chip)","score":0.499478816986084},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4957512319087982},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4875290095806122},{"id":"https://openalex.org/keywords/bond-length","display_name":"Bond length","score":0.4856180250644684},{"id":"https://openalex.org/keywords/halogen-bond","display_name":"Halogen bond","score":0.47262120246887207},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.4638875126838684},{"id":"https://openalex.org/keywords/molecular-geometry","display_name":"Molecular geometry","score":0.4396416246891022},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3641499876976013},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.282646119594574},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"Crystal structure","score":0.15123087167739868}],"concepts":[{"id":"https://openalex.org/C130188946","wikidata":"https://www.wikidata.org/wiki/Q4391470","display_name":"Natural bond orbital","level":3,"score":0.7232956886291504},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7151697874069214},{"id":"https://openalex.org/C138211643","wikidata":"https://www.wikidata.org/wiki/Q675211","display_name":"Bent molecular geometry","level":2,"score":0.6769741177558899},{"id":"https://openalex.org/C46062151","wikidata":"https://www.wikidata.org/wiki/Q19605","display_name":"Halogen","level":3,"score":0.6132358908653259},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.5720930099487305},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.499478816986084},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4957512319087982},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4875290095806122},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.4856180250644684},{"id":"https://openalex.org/C23029723","wikidata":"https://www.wikidata.org/wiki/Q1193318","display_name":"Halogen bond","level":4,"score":0.47262120246887207},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4638875126838684},{"id":"https://openalex.org/C193547582","wikidata":"https://www.wikidata.org/wiki/Q911331","display_name":"Molecular geometry","level":3,"score":0.4396416246891022},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3641499876976013},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.282646119594574},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.15123087167739868},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.0},{"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/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199808)19:11<1205::aid-jcc1>3.0.co;2-o","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199808)19:11<1205::aid-jcc1>3.0.co;2-o","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":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.7400000095367432}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":35,"referenced_works":["https://openalex.org/W285925826","https://openalex.org/W1541034099","https://openalex.org/W1597773817","https://openalex.org/W1939650142","https://openalex.org/W1971275758","https://openalex.org/W1975708211","https://openalex.org/W1976870423","https://openalex.org/W1978955247","https://openalex.org/W1983103138","https://openalex.org/W1988825249","https://openalex.org/W1994236064","https://openalex.org/W2002522774","https://openalex.org/W2007228348","https://openalex.org/W2008038754","https://openalex.org/W2017213970","https://openalex.org/W2018070595","https://openalex.org/W2021227686","https://openalex.org/W2023271753","https://openalex.org/W2030864777","https://openalex.org/W2038583777","https://openalex.org/W2038767330","https://openalex.org/W2044574828","https://openalex.org/W2046002177","https://openalex.org/W2065839048","https://openalex.org/W2077068267","https://openalex.org/W2081504104","https://openalex.org/W2137424084","https://openalex.org/W2143981217","https://openalex.org/W2150379209","https://openalex.org/W2163844500","https://openalex.org/W2167837353","https://openalex.org/W2993080182","https://openalex.org/W3003767106","https://openalex.org/W3009331727","https://openalex.org/W4255725871"],"related_works":["https://openalex.org/W2092848420","https://openalex.org/W2424771260","https://openalex.org/W2014017601","https://openalex.org/W2223777295","https://openalex.org/W2352400206","https://openalex.org/W2050259254","https://openalex.org/W2131239401","https://openalex.org/W4220687131","https://openalex.org/W3156424397","https://openalex.org/W2105740696"],"abstract_inverted_index":{"The":[0,40,65],"spectroscopic":[1],"properties":[2],"of":[3,16,43,104,118,123],"XSiO":[4,77],"(X=F,":[5],"Cl,":[6],"or":[7,88],"Br)":[8],"have":[9,71],"been":[10,20,72,82,107],"predicted":[11],"using":[12],"the":[13,23,44,47,85,91,99,119,124],"B3-LYP/6-311+G(2d)":[14],"level":[15],"theory.":[17],"It":[18],"has":[19,80,106],"shown":[21],"that":[22],"halogen":[24,45],"atom":[25],"is":[26],"Si":[27],"bonded":[28],"in":[29,95],"a":[30],"bent":[31],"structure,":[32],"with":[33,46,98,109],"\u2220(XSiO)":[34],"bond":[35,113],"angles":[36],"close":[37],"to":[38,52],"126\u00b0.":[39],"binding":[41],"energy":[42],"SiO":[48],"subunit":[49],"was":[50],"calculated":[51,92],"be":[53],"\u221280.1,":[54],"\u221240.9,":[55],"and":[56,62,68,78,122],"\u221229.3":[57],"kcal/mol":[58],"for":[59],"FSiO,":[60],"ClSiO,":[61],"BrSiO,":[63],"respectively.":[64],"harmonic":[66],"frequencies":[67,93],"isotopic":[69],"shifts":[70],"calculated.":[73],"A":[74],"comparison":[75],"between":[76],"X2SiO":[79,86],"also":[81],"made.":[83],"For":[84],"(X=F":[87],"Cl)":[89],"compounds,":[90],"are":[94],"fair":[96],"agreement":[97],"available":[100],"experimental":[101],"data.":[102],"Characterization":[103],"bonding":[105],"investigated":[108],"different":[110],"approaches":[111],"(natural":[112],"orbital":[114],"approach,":[115],"topological":[116],"analysis":[117],"charge":[120],"density,":[121],"electron":[125],"localization":[126],"function":[127],"ELF).":[128],"\u00a9":[129],"1998":[130,141],"John":[131],"Wiley":[132],"&":[133],"Sons,":[134],"Inc.":[135],"J":[136],"Comput":[137],"Chem":[138],"19:":[139],"1205\u20131214,":[140]},"counts_by_year":[{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
