{"id":"https://openalex.org/W2126099712","doi":"https://doi.org/10.1002/jcc.540151005","title":"Conformation energy around the N(<i>sp</i><sup>3</sup>)O single bond","display_name":"Conformation energy around the N(<i>sp</i><sup>3</sup>)O single bond","publication_year":1994,"publication_date":"1994-10-01","ids":{"openalex":"https://openalex.org/W2126099712","doi":"https://doi.org/10.1002/jcc.540151005","mag":"2126099712"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540151005","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540151005","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/A5111582050","display_name":"Jean M. J. Tronchet","orcid":null},"institutions":[{"id":"https://openalex.org/I114457229","display_name":"University of Geneva","ror":"https://ror.org/01swzsf04","country_code":"CH","type":"education","lineage":["https://openalex.org/I114457229"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Jean M. J. Tronchet","raw_affiliation_strings":["Institute of Pharmaceutical Chemistry, University of Geneva, Sciences II, CH-1211 Geneva 4, Switzerland","Institute of Pharmaceutical Chemistry, University of Geneva, Sciences II, CH-1211 Geneva 4 Switzerland"],"affiliations":[{"raw_affiliation_string":"Institute of Pharmaceutical Chemistry, University of Geneva, Sciences II, CH-1211 Geneva 4, Switzerland","institution_ids":["https://openalex.org/I114457229"]},{"raw_affiliation_string":"Institute of Pharmaceutical Chemistry, University of Geneva, Sciences II, CH-1211 Geneva 4 Switzerland","institution_ids":["https://openalex.org/I114457229"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5037882556","display_name":"Istv\u00e1n Kom\u00e1romi","orcid":null},"institutions":[{"id":"https://openalex.org/I114457229","display_name":"University of Geneva","ror":"https://ror.org/01swzsf04","country_code":"CH","type":"education","lineage":["https://openalex.org/I114457229"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Istvan Komaromi","raw_affiliation_strings":["Institute of Pharmaceutical Chemistry, University of Geneva, Sciences II, CH-1211 Geneva 4, Switzerland","Institute of Pharmaceutical Chemistry, University of Geneva, Sciences II, CH-1211 Geneva 4 Switzerland"],"affiliations":[{"raw_affiliation_string":"Institute of Pharmaceutical Chemistry, University of Geneva, Sciences II, CH-1211 Geneva 4, Switzerland","institution_ids":["https://openalex.org/I114457229"]},{"raw_affiliation_string":"Institute of Pharmaceutical Chemistry, University of Geneva, Sciences II, CH-1211 Geneva 4 Switzerland","institution_ids":["https://openalex.org/I114457229"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5111582050"],"corresponding_institution_ids":["https://openalex.org/I114457229"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.0072,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.7420003,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"15","issue":"10","first_page":"1091","last_page":"1104"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998000264167786,"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":0.9998000264167786,"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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":0.9983000159263611,"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":0.6068807244300842},{"id":"https://openalex.org/keywords/bond","display_name":"Bond","score":0.4570711553096771},{"id":"https://openalex.org/keywords/single-bond","display_name":"Single bond","score":0.4291994571685791},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.42007097601890564},{"id":"https://openalex.org/keywords/bond-energy","display_name":"Bond energy","score":0.41365504264831543},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.3801131248474121},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.14765211939811707},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.12187564373016357},{"id":"https://openalex.org/keywords/business","display_name":"Business","score":0.11343064904212952}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6068807244300842},{"id":"https://openalex.org/C69738904","wikidata":"https://www.wikidata.org/wiki/Q11693","display_name":"Bond","level":2,"score":0.4570711553096771},{"id":"https://openalex.org/C108797602","wikidata":"https://www.wikidata.org/wiki/Q1059835","display_name":"Single bond","level":3,"score":0.4291994571685791},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.42007097601890564},{"id":"https://openalex.org/C122032599","wikidata":"https://www.wikidata.org/wiki/Q2914535","display_name":"Bond energy","level":3,"score":0.41365504264831543},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3801131248474121},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.14765211939811707},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.12187564373016357},{"id":"https://openalex.org/C144133560","wikidata":"https://www.wikidata.org/wiki/Q4830453","display_name":"Business","level":0,"score":0.11343064904212952},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.0},{"id":"https://openalex.org/C10138342","wikidata":"https://www.wikidata.org/wiki/Q43015","display_name":"Finance","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540151005","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540151005","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":0.8899999856948853}],"awards":[],"funders":[{"id":"https://openalex.org/F4320320671","display_name":"National Research Foundation","ror":"https://ror.org/05s0g1g46"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":48,"referenced_works":["https://openalex.org/W3553412","https://openalex.org/W346169450","https://openalex.org/W607406955","https://openalex.org/W657586752","https://openalex.org/W1487403006","https://openalex.org/W1593982441","https://openalex.org/W1965859561","https://openalex.org/W1975063666","https://openalex.org/W1975808847","https://openalex.org/W1976230769","https://openalex.org/W1982665431","https://openalex.org/W1990811859","https://openalex.org/W1994885637","https://openalex.org/W1999541279","https://openalex.org/W1999868970","https://openalex.org/W2002677081","https://openalex.org/W2015104813","https://openalex.org/W2015689731","https://openalex.org/W2015857909","https://openalex.org/W2016213186","https://openalex.org/W2025607999","https://openalex.org/W2026489255","https://openalex.org/W2028006223","https://openalex.org/W2029679882","https://openalex.org/W2031274716","https://openalex.org/W2033754368","https://openalex.org/W2033796221","https://openalex.org/W2042124041","https://openalex.org/W2044510640","https://openalex.org/W2046026419","https://openalex.org/W2047574522","https://openalex.org/W2050309833","https://openalex.org/W2060613542","https://openalex.org/W2063947866","https://openalex.org/W2070279244","https://openalex.org/W2081159460","https://openalex.org/W2085688514","https://openalex.org/W2086827322","https://openalex.org/W2089839364","https://openalex.org/W2091672862","https://openalex.org/W2122425616","https://openalex.org/W2122647490","https://openalex.org/W2133661015","https://openalex.org/W2143108643","https://openalex.org/W2172510880","https://openalex.org/W2234526775","https://openalex.org/W3005425227","https://openalex.org/W4210966973"],"related_works":["https://openalex.org/W1990833455","https://openalex.org/W2033932786","https://openalex.org/W1980537371","https://openalex.org/W2040390729","https://openalex.org/W2059969729","https://openalex.org/W2384631984","https://openalex.org/W2001452905","https://openalex.org/W2011714921","https://openalex.org/W2567041432","https://openalex.org/W1989815454"],"abstract_inverted_index":{"Abstract":[0],"A":[1],"detailed":[2],"conformational":[3],"analysis":[4],"was":[5],"performed":[6],"on":[7,41],"simple":[8,61],"substituted":[9],"hydroxylamines":[10,116],"using":[11],"either":[12],"ab":[13,46],"initio":[14,47],"(from":[15],"HF/6\u201031G*":[16],"to":[17,26,32,122],"RQCISD/6\u2010311G**)":[18],"or":[19],"popular":[20],"semiempirical":[21,87],"(MNDO,":[22],"AM1,":[23],"PM3)":[24],"methods":[25,88],"ascertain":[27],"the":[28,34,37,42,45,65,75,79,82,86,114,123],"allowed":[29],"conformations":[30],"and":[31,58,91,120,136],"establish":[33],"influence":[35],"of":[36,39,74,85,94],"level":[38],"theory":[40],"results.":[43],"All":[44],"results":[48],"(provision":[49],"being":[50],"made":[51],"for":[52,64,89,107,113,134],"their":[53],"expected":[54],"divergences)":[55],"are":[56],"similar":[57],"show":[59],"a":[60,102],"twofold":[62],"character":[63],"&gt;":[66,97],"N\uf8ffO\uf8ff":[67,98],"rotational":[68,125],"energy,":[69],"without":[70],"any":[71],"appreciable":[72],"populations":[73],"cis":[76],"conformer.":[77],"On":[78],"other":[80],"hand,":[81],"predictive":[83],"value":[84],"structural":[90],"energetical":[92],"parameters":[93],"molecules":[95],"bearing":[96],"moieties":[99],"is":[100,129],"limited,":[101],"situation":[103],"like":[104],"that":[105],"prevailing":[106],"peptide":[108],"bonds.":[109],"The":[110],"inversional":[111],"barriers":[112],"methyl\u2010substituted":[115],"were":[117],"also":[118],"calculated":[119],"compared":[121],"corresponding":[124],"energy":[126],"barriers.":[127],"Rotation":[128],"generally":[130],"favored":[131],"over":[132],"inversion":[133],"hydroxylamine":[135],"its":[137],"methylated":[138],"derivatives.":[139],"\u00a9":[140],"1994":[141],"by":[142],"John":[143],"Wiley":[144],"&amp;":[145],"Sons,":[146],"Inc.":[147]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}
