{"id":"https://openalex.org/W2121462057","doi":"https://doi.org/10.1002/jcc.540160410","title":"Theoretical investigation of the relative stabilities of <i>X</i>SS<i>X</i> and <i>X</i><sub>2</sub>SS isomers (<i>X</i> = F, Cl, H, and CH<sub>3</sub>)","display_name":"Theoretical investigation of the relative stabilities of <i>X</i>SS<i>X</i> and <i>X</i><sub>2</sub>SS isomers (<i>X</i> = F, Cl, H, and CH<sub>3</sub>)","publication_year":1995,"publication_date":"1995-04-01","ids":{"openalex":"https://openalex.org/W2121462057","doi":"https://doi.org/10.1002/jcc.540160410","mag":"2121462057"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540160410","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160410","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/A5022455257","display_name":"F. Matthias Bickelhaupt","orcid":"https://orcid.org/0000-0003-4655-7747"},"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":"F. Matthias Bickelhaupt","raw_affiliation_strings":["Computer Chemie Centrum, Institut fu\u0308r Organische Chemie, Universita\u0308t Erlangen-Nu\u0308rnberg, Henkestr. 42, D-91054 Erlangen, Germany"],"affiliations":[{"raw_affiliation_string":"Computer Chemie Centrum, Institut fu\u0308r Organische Chemie, Universita\u0308t Erlangen-Nu\u0308rnberg, Henkestr. 42, D-91054 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035251076","display_name":"Miquel Sol\u00e0","orcid":"https://orcid.org/0000-0002-1917-7450"},"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":"Miquel Sol\u00e0","raw_affiliation_strings":["Computer Chemie Centrum, Institut fu\u0308r Organische Chemie, Universita\u0308t Erlangen-Nu\u0308rnberg, Henkestr. 42, D-91054 Erlangen, Germany","Institut de Qui\u0301mica Computacional and Departament de Qui\u0301mica, Universitat de Girona, Plac\u0327a de l'Hospital 6, 17071 Girona, Catalonia, Spain"],"affiliations":[{"raw_affiliation_string":"Computer Chemie Centrum, Institut fu\u0308r Organische Chemie, Universita\u0308t Erlangen-Nu\u0308rnberg, Henkestr. 42, D-91054 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Institut de Qui\u0301mica Computacional and Departament de Qui\u0301mica, Universitat de Girona, Plac\u0327a de l'Hospital 6, 17071 Girona, Catalonia, Spain","institution_ids":[]}]},{"author_position":"last","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":["Computer Chemie Centrum, Institut fu\u0308r Organische Chemie, Universita\u0308t Erlangen-Nu\u0308rnberg, Henkestr. 42, D-91054 Erlangen, Germany"],"affiliations":[{"raw_affiliation_string":"Computer Chemie Centrum, Institut fu\u0308r Organische Chemie, Universita\u0308t Erlangen-Nu\u0308rnberg, Henkestr. 42, D-91054 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5109987002"],"corresponding_institution_ids":["https://openalex.org/I181369854"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":3.5921,"has_fulltext":false,"cited_by_count":52,"citation_normalized_percentile":{"value":0.93409742,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"16","issue":"4","first_page":"465","last_page":"477"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13013","display_name":"Free Radicals and Antioxidants","score":0.9975000023841858,"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"}},"topics":[{"id":"https://openalex.org/T13013","display_name":"Free Radicals and Antioxidants","score":0.9975000023841858,"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"}},{"id":"https://openalex.org/T12189","display_name":"Sulfur-Based Synthesis Techniques","score":0.9972000122070312,"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"}},{"id":"https://openalex.org/T12893","display_name":"Organic Chemistry Cycloaddition Reactions","score":0.9941999912261963,"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/hypervalent-molecule","display_name":"Hypervalent molecule","score":0.7816066741943359},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7656768560409546},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.6585944294929504},{"id":"https://openalex.org/keywords/isomerization","display_name":"Isomerization","score":0.6555214524269104},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.6141404509544373},{"id":"https://openalex.org/keywords/natural-bond-orbital","display_name":"Natural bond orbital","score":0.5658217668533325},{"id":"https://openalex.org/keywords/valence","display_name":"Valence (chemistry)","score":0.5458455681800842},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.537727952003479},{"id":"https://openalex.org/keywords/molecular-orbital","display_name":"Molecular orbital","score":0.4877956211566925},{"id":"https://openalex.org/keywords/moiety","display_name":"Moiety","score":0.47804147005081177},{"id":"https://openalex.org/keywords/atomic-orbital","display_name":"Atomic orbital","score":0.4745403528213501},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4347837567329407},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.323056161403656},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.2655087113380432},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.1972959339618683},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.05452680587768555},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.05400320887565613}],"concepts":[{"id":"https://openalex.org/C96149497","wikidata":"https://www.wikidata.org/wiki/Q556957","display_name":"Hypervalent molecule","level":3,"score":0.7816066741943359},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7656768560409546},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6585944294929504},{"id":"https://openalex.org/C126661725","wikidata":"https://www.wikidata.org/wiki/Q903420","display_name":"Isomerization","level":3,"score":0.6555214524269104},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.6141404509544373},{"id":"https://openalex.org/C130188946","wikidata":"https://www.wikidata.org/wiki/Q4391470","display_name":"Natural bond orbital","level":3,"score":0.5658217668533325},{"id":"https://openalex.org/C168900304","wikidata":"https://www.wikidata.org/wiki/Q171407","display_name":"Valence (chemistry)","level":2,"score":0.5458455681800842},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.537727952003479},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.4877956211566925},{"id":"https://openalex.org/C2776568683","wikidata":"https://www.wikidata.org/wiki/Q23005640","display_name":"Moiety","level":2,"score":0.47804147005081177},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.4745403528213501},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4347837567329407},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.323056161403656},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2655087113380432},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.1972959339618683},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.05452680587768555},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.05400320887565613},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","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},{"id":"https://openalex.org/C40875361","wikidata":"https://www.wikidata.org/wiki/Q2356542","display_name":"Reagent","level":2,"score":0.0},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.540160410","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160410","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"},{"id":"pmh:vu:oai:research.vu.nl:publications/808614b5-fe54-4934-966e-e630d89af7c3","is_oa":false,"landing_page_url":"https://research.vu.nl/en/publications/808614b5-fe54-4934-966e-e630d89af7c3","pdf_url":null,"source":{"id":"https://openalex.org/S4306401843","display_name":"Data Archiving and Networked Services (DANS)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1322597698","host_organization_name":"Royal Netherlands Academy of Arts and Sciences","host_organization_lineage":["https://openalex.org/I1322597698"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Computational Chemistry, 16(4), 465 - 477","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.46000000834465027,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":90,"referenced_works":["https://openalex.org/W1479855831","https://openalex.org/W1499855022","https://openalex.org/W1529315470","https://openalex.org/W1964509429","https://openalex.org/W1965128860","https://openalex.org/W1966474338","https://openalex.org/W1968210381","https://openalex.org/W1975968564","https://openalex.org/W1977043291","https://openalex.org/W1977874248","https://openalex.org/W1980140495","https://openalex.org/W1982129226","https://openalex.org/W1984599229","https://openalex.org/W1989997572","https://openalex.org/W1990524388","https://openalex.org/W1990859711","https://openalex.org/W1991493918","https://openalex.org/W1992169354","https://openalex.org/W1993383767","https://openalex.org/W1993578911","https://openalex.org/W1993774897","https://openalex.org/W1999668252","https://openalex.org/W2002194503","https://openalex.org/W2004285556","https://openalex.org/W2011984173","https://openalex.org/W2014962321","https://openalex.org/W2016478426","https://openalex.org/W2020114693","https://openalex.org/W2021442390","https://openalex.org/W2024148162","https://openalex.org/W2024597962","https://openalex.org/W2027378756","https://openalex.org/W2030687437","https://openalex.org/W2031856796","https://openalex.org/W2032689141","https://openalex.org/W2033365705","https://openalex.org/W2034721437","https://openalex.org/W2037197533","https://openalex.org/W2037632763","https://openalex.org/W2038533471","https://openalex.org/W2038767330","https://openalex.org/W2039102604","https://openalex.org/W2044940178","https://openalex.org/W2048562040","https://openalex.org/W2054139194","https://openalex.org/W2055230539","https://openalex.org/W2058162036","https://openalex.org/W2058534306","https://openalex.org/W2058699585","https://openalex.org/W2061931280","https://openalex.org/W2070408449","https://openalex.org/W2071804327","https://openalex.org/W2073714436","https://openalex.org/W2081981185","https://openalex.org/W2088501460","https://openalex.org/W2089759732","https://openalex.org/W2089812671","https://openalex.org/W2108921478","https://openalex.org/W2123195204","https://openalex.org/W2155016338","https://openalex.org/W2164318957","https://openalex.org/W2227176376","https://openalex.org/W2320129799","https://openalex.org/W2324397161","https://openalex.org/W2325597183","https://openalex.org/W2329137229","https://openalex.org/W2329440226","https://openalex.org/W2331727781","https://openalex.org/W2332843957","https://openalex.org/W2338378669","https://openalex.org/W2527109962","https://openalex.org/W2914618566","https://openalex.org/W2914990696","https://openalex.org/W2943508671","https://openalex.org/W2949402888","https://openalex.org/W2949850650","https://openalex.org/W2950012960","https://openalex.org/W2950073903","https://openalex.org/W2951251299","https://openalex.org/W3136921930","https://openalex.org/W3136938266","https://openalex.org/W4236708397","https://openalex.org/W4242320431","https://openalex.org/W4242325678","https://openalex.org/W4255389013","https://openalex.org/W4255725871","https://openalex.org/W4285719527","https://openalex.org/W4300021778","https://openalex.org/W4300557237","https://openalex.org/W4300816443"],"related_works":["https://openalex.org/W2323814711","https://openalex.org/W4283327976","https://openalex.org/W3088939720","https://openalex.org/W2077891259","https://openalex.org/W1970907509","https://openalex.org/W1999392541","https://openalex.org/W2056270742","https://openalex.org/W2039274707","https://openalex.org/W1977479512","https://openalex.org/W1982465985"],"abstract_inverted_index":{"Abstract":[0],"The":[1,48,65,110,135,181],"structures":[2,192],"and":[3,16,34,43,91,129,155,172,183,189,193],"relative":[4],"stabilities":[5],"of":[6,9,39,116,200],"a":[7,159],"series":[8,100],"disulfide":[10,126],"(":[11,18,70],"X":[12,14,19,27,49,51,58,71,79,81,88,102,133,140,152,154],"SS":[13,50,60,80,142,153],")":[15,72],"thiosulfoxide":[17],"2":[20,59,89,141],"SS)":[21],"isomers":[22,52,61,76],"have":[23],"been":[24],"studied":[25],"for":[26,62,101,162],"=":[28,103],"F,":[29,104],"Cl,":[30,105],"CH":[31,106],"3":[32,107],",":[33,108],"H,":[35],"using":[36],"various":[37],"levels":[38,199],"conventional":[40,184],"ab":[41,185],"initio":[42,186],"density":[44],"functional":[45],"theory":[46],"(DFT).":[47],"are":[53,112,173],"more":[54,83],"stable":[55,84],"than":[56],"the":[57,74,92,99,122,125,130,138,147,150,197],"all":[63],"substituents.":[64],"energy":[66],"gap":[67],"\u0394":[68],"E":[69],"between":[73,124],"two":[75,131],"increases":[77],"(i.e.,":[78],"becomes":[82],"with":[85],"respect":[86],"to":[87,146,175],"SS),":[90],"S":[93,95,128],"\uf8ff":[94],"bond":[96],"contracts":[97],"in":[98,137,149],"H.":[109],"results":[111],"interpreted":[113],"by":[114,207],"means":[115],"natural":[117],"population":[118],"analysis":[119],"(NPA)":[120],"(e.g.,":[121],"interaction":[123],"moiety":[127],"substituents":[132],"\u00b7).":[134],"bonding":[136,148],"hypervalent":[139],"species":[143],"is":[144],"similar":[145],"nonhypervalent":[151],"does":[156],"not":[157,174],"involve":[158],"special":[160],"role":[161],"sulfur\u20103":[163],"d":[164],"orbitals.":[165,180],"These":[166],"orbitals":[167],"acquire":[168],"only":[169],"minimal":[170],"populations":[171],"be":[176],"conceived":[177],"as":[178],"valence":[179],"DFT":[182],"results,":[187],"X\u03b1/DZP":[188],"MP2/6\u201031G**":[190],"optimized":[191],"isomerization":[194],"energies":[195],"(at":[196],"highest":[198],"both":[201],"methods),":[202],"agree":[203],"well.":[204],"\u00a9":[205],"1995":[206],"John":[208],"Wiley":[209],"&amp;":[210],"Sons,":[211],"Inc.":[212]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":2}],"updated_date":"2026-03-10T16:38:18.471706","created_date":"2016-06-24T00:00:00"}