{"id":"https://openalex.org/W2037204142","doi":"https://doi.org/10.1016/s1872-1508(06)60024-7","title":"DFT Study on the Unsaturated Silylenoid H2C=SiNaF","display_name":"DFT Study on the Unsaturated Silylenoid H2C=SiNaF","publication_year":2006,"publication_date":"2006-06-01","ids":{"openalex":"https://openalex.org/W2037204142","doi":"https://doi.org/10.1016/s1872-1508(06)60024-7","mag":"2037204142"},"language":"en","primary_location":{"id":"doi:10.1016/s1872-1508(06)60024-7","doi":"https://doi.org/10.1016/s1872-1508(06)60024-7","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s1872-1508(06)60024-7","pdf_url":null,"source":{"id":"https://openalex.org/S138757394","display_name":"Acta Physico-Chimica Sinica","issn_l":"1000-6818","issn":["1000-6818","1872-1508"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","norway-1","poland-20","russia-white-list-1"],"host_organization":"https://openalex.org/P4310311934","host_organization_name":"Peking University Press","host_organization_lineage":["https://openalex.org/P4310311934","https://openalex.org/P4310311949"],"host_organization_lineage_names":["Peking University Press","Peking University"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Acta Physico-Chimica Sinica","raw_type":"journal-article"},"volume":null,"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/A5100639482","display_name":"Wenqian Li","orcid":"https://orcid.org/0000-0002-4443-3604","observed_orcids":["https://orcid.org/0000-0002-4443-3604"]},"institutions":[{"id":"https://openalex.org/I18452120","display_name":"Yantai University","ror":"https://ror.org/01rp41m56","country_code":"CN","type":"education","lineage":["https://openalex.org/I18452120"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"W LI","raw_affiliation_strings":["Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, P. R. China","institution_ids":["https://openalex.org/I18452120"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102159115","display_name":"Baoan Gong","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I18452120","display_name":"Yantai University","ror":"https://ror.org/01rp41m56","country_code":"CN","type":"education","lineage":["https://openalex.org/I18452120"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"B GONG","raw_affiliation_strings":["Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, P. R. China","institution_ids":["https://openalex.org/I18452120"]}]},{"author_position":"last","author":{"id":null,"display_name":"J CHENG","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I18452120","display_name":"Yantai University","ror":"https://ror.org/01rp41m56","country_code":"CN","type":"education","lineage":["https://openalex.org/I18452120"]},{"id":"https://openalex.org/I194450716","display_name":"Jilin University","ror":"https://ror.org/00js3aw79","country_code":"CN","type":"education","lineage":["https://openalex.org/I194450716"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"J CHENG","raw_affiliation_strings":["Key Laboratory for Supramolecular Structure and Materials, Ministry of Education, Jilin University, Changchun 130012, P. R. China","Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Key Laboratory for Supramolecular Structure and Materials, Ministry of Education, Jilin University, Changchun 130012, P. R. China","institution_ids":["https://openalex.org/I194450716"]},{"raw_affiliation_string":"Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, P. R. China","institution_ids":["https://openalex.org/I18452120"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5100639482"],"corresponding_institution_ids":["https://openalex.org/I18452120"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.16937031,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"22","issue":"6","first_page":"653","last_page":"656"},"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":0.8823000192642212,"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":0.8823000192642212,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.047600001096725464,"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/T11441","display_name":"Organoboron and organosilicon chemistry","score":0.03629999980330467,"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/sodium-fluoride","display_name":"sodium fluoride","score":0.421999990940094},{"id":"https://openalex.org/keywords/isomerization","display_name":"isomerization","score":0.7070000171661377},{"id":"https://openalex.org/keywords/transition-state","display_name":"transition state","score":0.9480000138282776},{"id":"https://openalex.org/keywords/energy-barrier","display_name":"energy barrier","score":0.8190000057220459},{"id":"https://openalex.org/keywords/vibrational-frequencies","display_name":"vibrational frequencies","score":0.8560000061988831},{"id":"https://openalex.org/keywords/infrared-intensities","display_name":"infrared intensities","score":0.9890000224113464},{"id":"https://openalex.org/keywords/molecular-geometry-optimization","display_name":"molecular geometry optimization","score":0.4620000123977661}],"concepts":[{"id":"https://openalex.org/C126661725","wikidata":"https://www.wikidata.org/wiki/Q903420","display_name":"Isomerization","level":3,"score":0.8408631086349487},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.6077175140380859},{"id":"https://openalex.org/C14961307","wikidata":"https://www.wikidata.org/wiki/Q5377176","display_name":"Energy minimization","level":2,"score":0.4609421491622925},{"id":"https://openalex.org/C158355884","wikidata":"https://www.wikidata.org/wiki/Q11388","display_name":"Infrared","level":2,"score":0.4487725794315338},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.44434696435928345},{"id":"https://openalex.org/C89031862","wikidata":"https://www.wikidata.org/wiki/Q906964","display_name":"Transition state","level":3,"score":0.4425238072872162},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.4300463795661926},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.4284232556819916},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4279975891113281},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4146597385406494},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.2820550203323364},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.25391268730163574},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2437443733215332},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.20559293031692505},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.17399653792381287},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.1720971167087555},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.15107464790344238},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08660426735877991},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.06343916058540344},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/s1872-1508(06)60024-7","doi":"https://doi.org/10.1016/s1872-1508(06)60024-7","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s1872-1508(06)60024-7","pdf_url":null,"source":{"id":"https://openalex.org/S138757394","display_name":"Acta Physico-Chimica Sinica","issn_l":"1000-6818","issn":["1000-6818","1872-1508"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","norway-1","poland-20","russia-white-list-1"],"host_organization":"https://openalex.org/P4310311934","host_organization_name":"Peking University Press","host_organization_lineage":["https://openalex.org/P4310311934","https://openalex.org/P4310311949"],"host_organization_lineage_names":["Peking University Press","Peking University"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Acta Physico-Chimica Sinica","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":7,"referenced_works":["https://openalex.org/W2031239588","https://openalex.org/W2040080426","https://openalex.org/W2043968622","https://openalex.org/W2068821599","https://openalex.org/W2143981217","https://openalex.org/W2594875767","https://openalex.org/W3032640049"],"related_works":["https://openalex.org/W2352762878","https://openalex.org/W2043968622","https://openalex.org/W2051076632","https://openalex.org/W2378353367","https://openalex.org/W2380688700","https://openalex.org/W2347353287","https://openalex.org/W840291831","https://openalex.org/W2351272332","https://openalex.org/W2018012242","https://openalex.org/W2001907331"],"abstract_inverted_index":{"Unsaturated":[0],"silylenoid":[1],"H2C=SiNaF":[2,25,51],"was":[3],"studied":[4],"by":[5],"using":[6],"the":[7,14,32,35,40,55,61],"DFT":[8],"B3LYP":[9],"method":[10],"in":[11,30],"conjunction":[12],"with":[13],"6-31+G":[15],"(d,":[16],"p)":[17],"basis":[18],"set.":[19],"Geometry":[20],"optimization":[21],"calculations":[22],"indicate":[23],"that":[24],"has":[26,34],"four":[27],"equilibrium":[28],"configurations,":[29],"which":[31],"p-complex":[33],"lowest":[36],"energy":[37,56],"and":[38,54,67],"is":[39],"most":[41,62],"stable":[42,63],"structure.":[43],"Three":[44],"transition":[45],"states":[46],"for":[47],"isomerization":[48],"reactions":[49],"of":[50],"are":[52,58],"located":[53],"barriers":[57],"calculated.":[59],"For":[60],"one,":[64],"vibrational":[65],"frequencies":[66],"infrared":[68],"intensities":[69],"have":[70],"been":[71],"predicted.":[72]},"counts_by_year":[{"year":2015,"cited_by_count":1}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2016-06-24T00:00:00"}