{"id":"https://openalex.org/W2081098283","doi":"https://doi.org/10.1002/(sici)1096-987x(199605)17:7<781::aid-jcc3>3.0.co;2-o","title":"Silaacetylene: A possible target for experimental studies","display_name":"Silaacetylene: A possible target for experimental studies","publication_year":1996,"publication_date":"1996-05-01","ids":{"openalex":"https://openalex.org/W2081098283","doi":"https://doi.org/10.1002/(sici)1096-987x(199605)17:7<781::aid-jcc3>3.0.co;2-o","mag":"2081098283"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199605)17:7<781::aid-jcc3>3.0.co;2-o","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199605)17:7<781::aid-jcc3>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/A5111558583","display_name":"Ralf Stegmann","orcid":null},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ralf Stegmann","raw_affiliation_strings":["Fachbereich Chemie, Philipps-Universita\u0308t Marburg, Hans-Meerwein-Strasse, D-35032 Marburg, Germany","Fachbereich Chemie, Philipps-Universit\u00e4t Marburg, Hans-Meerwein-Strasse, D-35032 Marburg (Germany)"],"affiliations":[{"raw_affiliation_string":"Fachbereich Chemie, Philipps-Universita\u0308t Marburg, Hans-Meerwein-Strasse, D-35032 Marburg, Germany","institution_ids":["https://openalex.org/I161103922"]},{"raw_affiliation_string":"Fachbereich Chemie, Philipps-Universit\u00e4t Marburg, Hans-Meerwein-Strasse, D-35032 Marburg (Germany)","institution_ids":["https://openalex.org/I161103922"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5033413160","display_name":"Gernot Frenking","orcid":"https://orcid.org/0000-0003-1689-1197"},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Gernot Frenking","raw_affiliation_strings":["Fachbereich Chemie, Philipps-Universita\u0308t Marburg, Hans-Meerwein-Strasse, D-35032 Marburg, Germany","Fachbereich Chemie, Philipps-Universit\u00e4t Marburg, Hans-Meerwein-Strasse, D-35032 Marburg (Germany)"],"affiliations":[{"raw_affiliation_string":"Fachbereich Chemie, Philipps-Universita\u0308t Marburg, Hans-Meerwein-Strasse, D-35032 Marburg, Germany","institution_ids":["https://openalex.org/I161103922"]},{"raw_affiliation_string":"Fachbereich Chemie, Philipps-Universit\u00e4t Marburg, Hans-Meerwein-Strasse, D-35032 Marburg (Germany)","institution_ids":["https://openalex.org/I161103922"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5033413160"],"corresponding_institution_ids":["https://openalex.org/I161103922"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":2.8227,"has_fulltext":false,"cited_by_count":45,"citation_normalized_percentile":{"value":0.90750451,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"17","issue":"7","first_page":"781","last_page":"789"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9994000196456909,"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":0.9994000196456909,"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/T10807","display_name":"Synthesis and characterization of novel inorganic/organometallic compounds","score":0.9994000196456909,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9987999796867371,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/natural-bond-orbital","display_name":"Natural bond orbital","score":0.8619022369384766},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7511297464370728},{"id":"https://openalex.org/keywords/bond-length","display_name":"Bond length","score":0.6870629191398621},{"id":"https://openalex.org/keywords/single-bond","display_name":"Single bond","score":0.6468509435653687},{"id":"https://openalex.org/keywords/triple-bond","display_name":"Triple bond","score":0.5850918889045715},{"id":"https://openalex.org/keywords/bond-order","display_name":"Bond order","score":0.5595055818557739},{"id":"https://openalex.org/keywords/basis-set","display_name":"Basis set","score":0.5508428812026978},{"id":"https://openalex.org/keywords/sextuple-bond","display_name":"Sextuple bond","score":0.5466908812522888},{"id":"https://openalex.org/keywords/bent-bond","display_name":"Bent bond","score":0.4991593360900879},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.48167717456817627},{"id":"https://openalex.org/keywords/molecular-geometry","display_name":"Molecular geometry","score":0.4794239401817322},{"id":"https://openalex.org/keywords/bond-energy","display_name":"Bond energy","score":0.4733177125453949},{"id":"https://openalex.org/keywords/singlet-state","display_name":"Singlet state","score":0.4584815204143524},{"id":"https://openalex.org/keywords/ionic-bonding","display_name":"Ionic bonding","score":0.453456848859787},{"id":"https://openalex.org/keywords/bent-molecular-geometry","display_name":"Bent molecular geometry","score":0.4143049120903015},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.36472055315971375},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.284557580947876},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.2709633708000183},{"id":"https://openalex.org/keywords/double-bond","display_name":"Double bond","score":0.2569873332977295},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.19807538390159607},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.1522306501865387},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.11796930432319641},{"id":"https://openalex.org/keywords/excited-state","display_name":"Excited state","score":0.07472562789916992},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"Crystal structure","score":0.0627240240573883}],"concepts":[{"id":"https://openalex.org/C130188946","wikidata":"https://www.wikidata.org/wiki/Q4391470","display_name":"Natural bond orbital","level":3,"score":0.8619022369384766},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7511297464370728},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.6870629191398621},{"id":"https://openalex.org/C108797602","wikidata":"https://www.wikidata.org/wiki/Q1059835","display_name":"Single bond","level":3,"score":0.6468509435653687},{"id":"https://openalex.org/C196099240","wikidata":"https://www.wikidata.org/wiki/Q177033","display_name":"Triple bond","level":3,"score":0.5850918889045715},{"id":"https://openalex.org/C124600460","wikidata":"https://www.wikidata.org/wiki/Q842809","display_name":"Bond order","level":4,"score":0.5595055818557739},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.5508428812026978},{"id":"https://openalex.org/C92691475","wikidata":"https://www.wikidata.org/wiki/Q3138990","display_name":"Sextuple bond","level":5,"score":0.5466908812522888},{"id":"https://openalex.org/C167455563","wikidata":"https://www.wikidata.org/wiki/Q806090","display_name":"Bent bond","level":5,"score":0.4991593360900879},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.48167717456817627},{"id":"https://openalex.org/C193547582","wikidata":"https://www.wikidata.org/wiki/Q911331","display_name":"Molecular geometry","level":3,"score":0.4794239401817322},{"id":"https://openalex.org/C122032599","wikidata":"https://www.wikidata.org/wiki/Q2914535","display_name":"Bond energy","level":3,"score":0.4733177125453949},{"id":"https://openalex.org/C33062035","wikidata":"https://www.wikidata.org/wiki/Q3296863","display_name":"Singlet state","level":3,"score":0.4584815204143524},{"id":"https://openalex.org/C2182769","wikidata":"https://www.wikidata.org/wiki/Q62500","display_name":"Ionic bonding","level":3,"score":0.453456848859787},{"id":"https://openalex.org/C138211643","wikidata":"https://www.wikidata.org/wiki/Q675211","display_name":"Bent molecular geometry","level":2,"score":0.4143049120903015},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.36472055315971375},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.284557580947876},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2709633708000183},{"id":"https://openalex.org/C68381374","wikidata":"https://www.wikidata.org/wiki/Q258652","display_name":"Double bond","level":2,"score":0.2569873332977295},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.19807538390159607},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.1522306501865387},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.11796930432319641},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.07472562789916992},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.0627240240573883},{"id":"https://openalex.org/C188027245","wikidata":"https://www.wikidata.org/wiki/Q750446","display_name":"Polymer chemistry","level":1,"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/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199605)17:7<781::aid-jcc3>3.0.co;2-o","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199605)17:7<781::aid-jcc3>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":0.8700000047683716}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":47,"referenced_works":["https://openalex.org/W61061905","https://openalex.org/W657579990","https://openalex.org/W1963688013","https://openalex.org/W1968923927","https://openalex.org/W1975708211","https://openalex.org/W1977016713","https://openalex.org/W1982054514","https://openalex.org/W1987864300","https://openalex.org/W1993383767","https://openalex.org/W2002194503","https://openalex.org/W2003445409","https://openalex.org/W2004219719","https://openalex.org/W2008117787","https://openalex.org/W2012458244","https://openalex.org/W2021560546","https://openalex.org/W2021577423","https://openalex.org/W2031544799","https://openalex.org/W2032183318","https://openalex.org/W2033365705","https://openalex.org/W2033431426","https://openalex.org/W2034774479","https://openalex.org/W2036337993","https://openalex.org/W2036690930","https://openalex.org/W2037449917","https://openalex.org/W2038767330","https://openalex.org/W2040964756","https://openalex.org/W2044940178","https://openalex.org/W2050742198","https://openalex.org/W2056175201","https://openalex.org/W2062340785","https://openalex.org/W2071363520","https://openalex.org/W2072813367","https://openalex.org/W2080618037","https://openalex.org/W2085980720","https://openalex.org/W2088603643","https://openalex.org/W2090186533","https://openalex.org/W2092930273","https://openalex.org/W2109931506","https://openalex.org/W2113847488","https://openalex.org/W2146665944","https://openalex.org/W2162985520","https://openalex.org/W2336285380","https://openalex.org/W2949831227","https://openalex.org/W3004644874","https://openalex.org/W4236504958","https://openalex.org/W4247673761","https://openalex.org/W4252598364"],"related_works":["https://openalex.org/W2011714921","https://openalex.org/W2384631984","https://openalex.org/W2054880597","https://openalex.org/W4386946595","https://openalex.org/W2075772895","https://openalex.org/W2386723404","https://openalex.org/W2059969729","https://openalex.org/W1990833455","https://openalex.org/W1980537371","https://openalex.org/W2032340740"],"abstract_inverted_index":{"The":[0,33,96,127,166,184],"equilibrium":[1],"geometries":[2],"and":[3,23,41,85,158,206],"transition":[4],"states":[5],"for":[6,98,115],"interconversion":[7],"of":[8,26,35,107,121,138,156,171,189,202,212],"the":[9,13,21,53,66,92,104,116,139,144,152,163,193,196,207,213,230],"CSiH2":[10,54],"isomers":[11],"in":[12,79,192],"singlet":[14],"electronic":[15],"ground":[16],"state":[17],"are":[18,44,48],"optimized":[19],"at":[20,60,103,182],"MP2":[22],"CCSD(T)":[24],"levels":[25],"theory":[27,108],"using":[28],"a":[29,119,135,225],"TZ2P":[30],"basis":[31],"set.":[32],"heats":[34],"formation,":[36],"vibrational":[37],"frequencies,":[38],"infrared":[39],"intensities,":[40],"rotational":[42],"constants":[43],"also":[45],"predicted.":[46,126],"There":[47],"three":[49],"energy":[50,56,68,80,232],"minima":[51],"on":[52,229],"potential":[55,231],"surface.":[57,233],"Energy":[58],"calculations":[59],"CCSD(T)/TZ2P(fd)":[61],"+":[62],"ZPE":[63],"predict":[64],"that":[65],"global":[67],"minimum":[69],"is":[70,74,101,125,160,175,191,219,224],"silavinylidene":[71],"(1),":[72],"which":[73,218],"34.1":[75],"kcal":[76,87,112,123],"mol\u22121":[77,88,124],"lower":[78],"than":[81,91,177],"trans-bent":[82,172],"silaacetylene":[83,173],"(2)":[84,174],"84.1":[86],"more":[89],"stable":[90],"vinylidene":[93],"isomer":[94],"(3).":[95],"barrier":[97,120],"rearrangement":[99,117],"2\u21921":[100],"calculated":[102,179,185],"same":[105],"level":[106],"to":[109,151],"be":[110],"5.1":[111],"mol\u22121,":[113],"while":[114],"3\u21922":[118],"2.7":[122],"natural":[128],"bond":[129,169,187,200,211],"orbital":[130],"(NBO)":[131],"population":[132],"scheme":[133],"indicates":[134],"clear":[136],"polarization":[137],"C(SINGLE":[140,153,167,197,208],"BOND)Si":[141,154,168,198,209],"bonds":[142,155],"toward":[143],"carbon":[145],"end.":[146],"A":[147],"significant":[148],"ionic":[149],"contribution":[150],"1":[157,203],"2":[159,190],"suggested":[161],"by":[162,236],"NBO":[164],"analysis.":[165],"length":[170,188,201],"longer":[176],"previously":[178],"[1.665":[180],"\u00c5":[181],"CCSD(T)/TZ2P)].":[183],"carbon-silicon":[186],"middle":[194],"between":[195],"double":[199],"(1.721":[204],"\u00c5)":[205],"triple":[210],"linear":[214],"form":[215],"HCSiH":[216],"(4),":[217],"1.604":[220],"\u00c5.":[221],"Structure":[222],"4":[223],"higher-order":[226],"saddle":[227],"point":[228],"\u00a9":[234],"1996":[235],"John":[237],"Wiley":[238],"&":[239],"Sons,":[240],"Inc.":[241]},"counts_by_year":[{"year":2024,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}