{"id":"https://openalex.org/W2099730703","doi":"https://doi.org/10.1002/jcc.540150307","title":"The structures of LiNC, NaNC, and KNC: Potential energy surface for the orbiting motion of the metal cation around the CN group","display_name":"The structures of LiNC, NaNC, and KNC: Potential energy surface for the orbiting motion of the metal cation around the CN group","publication_year":1994,"publication_date":"1994-03-01","ids":{"openalex":"https://openalex.org/W2099730703","doi":"https://doi.org/10.1002/jcc.540150307","mag":"2099730703"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540150307","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150307","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/A5073689636","display_name":"Andrea E. Dorigo","orcid":null},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andrea Dorigo","raw_affiliation_strings":["Institut fu\u0308r Organische Chemie, Universita\u0308t Erlangen-Nu\u0308rnberg, 91054 Erlangen, Germany","Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg 91054 Erlangen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Organische Chemie, Universita\u0308t Erlangen-Nu\u0308rnberg, 91054 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg 91054 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109987002","display_name":"Paul von Ragu\u00e9 Schleyer","orcid":null},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Paul von Ragu\u00e9 Schleyer","raw_affiliation_strings":["Institut fu\u0308r Organische Chemie, Universita\u0308t Erlangen-Nu\u0308rnberg, 91054 Erlangen, Germany","Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg 91054 Erlangen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Organische Chemie, Universita\u0308t Erlangen-Nu\u0308rnberg, 91054 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg 91054 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5012381676","display_name":"Pavel Hobza","orcid":"https://orcid.org/0000-0001-5292-6719"},"institutions":[{"id":"https://openalex.org/I4210127897","display_name":"Czech Academy of Sciences, Heyrovsky Institute","ror":"https://ror.org/02sat5y74","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210127897"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Pavel Hobza","raw_affiliation_strings":["The J. Heyrovsky Institute of Physical Chemistry, Dolejskova 3, 18223 Prague, Czech Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"The J. Heyrovsky Institute of Physical Chemistry, Dolejskova 3, 18223 Prague, Czech Republic","institution_ids":["https://openalex.org/I4210127897"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5109987002"],"corresponding_institution_ids":["https://openalex.org/I181369854"],"apc_list":{"value":4520,"currency":"USD","value_usd":4520},"apc_paid":null,"fwci":2.6491,"has_fulltext":false,"cited_by_count":38,"citation_normalized_percentile":{"value":0.90170611,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"15","issue":"3","first_page":"322","last_page":"332"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9997000098228455,"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":0.9997000098228455,"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":0.9988999962806702,"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/T12557","display_name":"Inorganic Chemistry and Materials","score":0.9955000281333923,"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/chemistry","display_name":"Chemistry","score":0.8338775634765625},{"id":"https://openalex.org/keywords/isomerization","display_name":"Isomerization","score":0.6062790155410767},{"id":"https://openalex.org/keywords/isocyanide","display_name":"Isocyanide","score":0.5982716083526611},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.4717460572719574},{"id":"https://openalex.org/keywords/electronic-correlation","display_name":"Electronic correlation","score":0.4672505855560303},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"Potential energy surface","score":0.46527549624443054},{"id":"https://openalex.org/keywords/metal","display_name":"Metal","score":0.4488990306854248},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4448198080062866},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.37689298391342163},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.27173852920532227}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8338775634765625},{"id":"https://openalex.org/C126661725","wikidata":"https://www.wikidata.org/wiki/Q903420","display_name":"Isomerization","level":3,"score":0.6062790155410767},{"id":"https://openalex.org/C2777010268","wikidata":"https://www.wikidata.org/wiki/Q421897","display_name":"Isocyanide","level":2,"score":0.5982716083526611},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.4717460572719574},{"id":"https://openalex.org/C35052450","wikidata":"https://www.wikidata.org/wiki/Q2733663","display_name":"Electronic correlation","level":3,"score":0.4672505855560303},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.46527549624443054},{"id":"https://openalex.org/C544153396","wikidata":"https://www.wikidata.org/wiki/Q11426","display_name":"Metal","level":2,"score":0.4488990306854248},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4448198080062866},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.37689298391342163},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.27173852920532227},{"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/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540150307","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150307","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":0.8899999856948853,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320308269","display_name":"Alexander von Humboldt-Stiftung","ror":"https://ror.org/012kf4317"},{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":30,"referenced_works":["https://openalex.org/W657579990","https://openalex.org/W1617244178","https://openalex.org/W1969269660","https://openalex.org/W1972910629","https://openalex.org/W1973183429","https://openalex.org/W1984384652","https://openalex.org/W1987638825","https://openalex.org/W2003419377","https://openalex.org/W2005370354","https://openalex.org/W2005619175","https://openalex.org/W2019862813","https://openalex.org/W2020751675","https://openalex.org/W2025573127","https://openalex.org/W2028086693","https://openalex.org/W2035875562","https://openalex.org/W2040578831","https://openalex.org/W2048148234","https://openalex.org/W2048979255","https://openalex.org/W2049996223","https://openalex.org/W2062340785","https://openalex.org/W2067242892","https://openalex.org/W2067785600","https://openalex.org/W2069006374","https://openalex.org/W2078146328","https://openalex.org/W2084555219","https://openalex.org/W2105316335","https://openalex.org/W2105919775","https://openalex.org/W2139536835","https://openalex.org/W2148941593","https://openalex.org/W2155496224"],"related_works":["https://openalex.org/W4211236159","https://openalex.org/W2050436109","https://openalex.org/W2322302740","https://openalex.org/W2155066843","https://openalex.org/W2011727057","https://openalex.org/W2912721360","https://openalex.org/W2375093529","https://openalex.org/W2461663103","https://openalex.org/W2074530794","https://openalex.org/W2951457267"],"abstract_inverted_index":{"Abstract":[0],"Sets":[1],"of":[2,17,49,74,84,104],"XNC":[3],"(X":[4],"=":[5],"Li,":[6],"Na,":[7],"and":[8,20,25,38,60,78,122,131,138,142,150],"K)":[9],"structures":[10,68],"have":[11],"been":[12],"investigated":[13],"using":[14],"a":[15,26,44,53,93],"variety":[16],"theoretical":[18],"methods":[19],"basis":[21,62,120],"sets.":[22],"Two":[23,66],"linear":[24,41,80,90,160],"bridged":[27,76,86,154],"structure":[28],"correspond":[29],"to":[30,88,158],"an":[31],"energy":[32],"minimum":[33,45,87],"for":[34,129,136],"LiCN.":[35],"For":[36],"NaCN":[37],"KCN,":[39],"the":[40,72,75,85,89,101,105,115,159],"isocyanide":[42,161],"is":[43,107],"at":[46,109,114],"most":[47],"levels":[48,59],"theory":[50,128],"but":[51,112],"becomes":[52],"second\u2010order":[54],"stationary":[55],"point":[56],"when":[57],"correlated":[58],"large":[61,119],"sets":[63,121],"are":[64,69],"used.":[65],"transition":[67],"involved":[70],"in":[71,96,156],"interconversion":[73],"form":[77],"each":[79,97],"isomer.":[81],"The":[82,148],"isomerization":[83],"XCN":[91],"involves":[92],"substantial":[94],"barrier":[95],"case,":[98],"so":[99],"that":[100],"satellite":[102],"motion":[103],"metal":[106],"facile":[108],"one":[110],"end":[111],"not":[113],"other.":[116],"Calculations":[117],"with":[118,123,145],"electron":[124],"correlation,":[125],"fourth\u2010order":[126],"M\u00f8ller\u2013Plesset":[127],"KNC,":[130],"quadratic":[132],"configuration":[133],"interaction":[134],"[QCISD(T)]":[135],"LiNC":[137],"NaNC":[139],"give":[140],"qualitative":[141],"quantitative":[143],"agreement":[144],"this":[146],"experiment.":[147],"sodium":[149],"potassium":[151],"cyanide":[152],"prefer":[153],"forms,":[155],"contrast":[157],"LiNC.":[162],"\u00a9":[163],"1994":[164],"by":[165],"John":[166],"Wiley":[167],"&":[168],"Sons,":[169],"Inc.":[170]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2015,"cited_by_count":1}],"updated_date":"2026-08-27T14:10:00.468798","created_date":"2025-10-10T00:00:00"}
