{"id":"https://openalex.org/W2072352802","doi":"https://doi.org/10.1021/ja0499243","title":"Defluorination of Perfluoropropene Using Cp*2ZrH2and Cp*2ZrHF: A Mechanism Investigation from a Joint Experimental\u2212Theoretical Perspective","display_name":"Defluorination of Perfluoropropene Using Cp*2ZrH2and Cp*2ZrHF: A Mechanism Investigation from a Joint Experimental\u2212Theoretical Perspective","publication_year":2004,"publication_date":"2004-04-06","ids":{"openalex":"https://openalex.org/W2072352802","doi":"https://doi.org/10.1021/ja0499243","mag":"2072352802","pmid":"https://pubmed.ncbi.nlm.nih.gov/15113236"},"language":"en","primary_location":{"id":"doi:10.1021/ja0499243","doi":"https://doi.org/10.1021/ja0499243","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ja0499243","pdf_url":null,"source":{"id":"https://openalex.org/S111155417","display_name":"Journal of the American Chemical Society","issn_l":"0002-7863","issn":["0002-7863","1520-5126","1943-2984"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-3","medline","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of the American Chemical Society","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"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/A5082334085","display_name":"Eric Clot","orcid":"https://orcid.org/0000-0001-8332-5545","observed_orcids":["https://orcid.org/0000-0001-8332-5545"]},"institutions":[{"id":"https://openalex.org/I19894307","display_name":"Universit\u00e9 de Montpellier","ror":"https://ror.org/051escj72","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307"]},{"id":"https://openalex.org/I4387154756","display_name":"Universit\u00e9 Montpellier 2","ror":"https://ror.org/00wh4bp03","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307","https://openalex.org/I4387154756"]},{"id":"https://openalex.org/I5388228","display_name":"University of Rochester","ror":"https://ror.org/022kthw22","country_code":"US","type":"education","lineage":["https://openalex.org/I5388228"]}],"countries":["FR","US"],"is_corresponding":false,"raw_author_name":"Eric Clot","raw_affiliation_strings":["Contribution from the Laboratoire de Structure et Dynamique des Syst\u00e8mes Mol\u00e9culaires et Solides (UMR 5636), Case Courrier 14, Universit\u00e9 Montpellier 2, 34095 Montpellier Cedex 5, France, and Department of Chemistry, University of Rochester, Rochester, New York 14627"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Contribution from the Laboratoire de Structure et Dynamique des Syst\u00e8mes Mol\u00e9culaires et Solides (UMR 5636), Case Courrier 14, Universit\u00e9 Montpellier 2, 34095 Montpellier Cedex 5, France, and Department of Chemistry, University of Rochester, Rochester, New York 14627","institution_ids":["https://openalex.org/I19894307","https://openalex.org/I4387154756","https://openalex.org/I5388228"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021011372","display_name":"Claire M\u00e9gret","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I19894307","display_name":"Universit\u00e9 de Montpellier","ror":"https://ror.org/051escj72","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307"]},{"id":"https://openalex.org/I4387154756","display_name":"Universit\u00e9 Montpellier 2","ror":"https://ror.org/00wh4bp03","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307","https://openalex.org/I4387154756"]},{"id":"https://openalex.org/I5388228","display_name":"University of Rochester","ror":"https://ror.org/022kthw22","country_code":"US","type":"education","lineage":["https://openalex.org/I5388228"]}],"countries":["FR","US"],"is_corresponding":false,"raw_author_name":"Claire M\u00e9gret","raw_affiliation_strings":["Contribution from the Laboratoire de Structure et Dynamique des Syst\u00e8mes Mol\u00e9culaires et Solides (UMR 5636), Case Courrier 14, Universit\u00e9 Montpellier 2, 34095 Montpellier Cedex 5, France, and Department of Chemistry, University of Rochester, Rochester, New York 14627"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Contribution from the Laboratoire de Structure et Dynamique des Syst\u00e8mes Mol\u00e9culaires et Solides (UMR 5636), Case Courrier 14, Universit\u00e9 Montpellier 2, 34095 Montpellier Cedex 5, France, and Department of Chemistry, University of Rochester, Rochester, New York 14627","institution_ids":["https://openalex.org/I19894307","https://openalex.org/I4387154756","https://openalex.org/I5388228"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000354186","display_name":"Bradley M. Kraft","orcid":"https://orcid.org/0000-0003-0062-6989","observed_orcids":["https://orcid.org/0000-0003-0062-6989"]},"institutions":[{"id":"https://openalex.org/I19894307","display_name":"Universit\u00e9 de Montpellier","ror":"https://ror.org/051escj72","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307"]},{"id":"https://openalex.org/I4387154756","display_name":"Universit\u00e9 Montpellier 2","ror":"https://ror.org/00wh4bp03","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307","https://openalex.org/I4387154756"]},{"id":"https://openalex.org/I5388228","display_name":"University of Rochester","ror":"https://ror.org/022kthw22","country_code":"US","type":"education","lineage":["https://openalex.org/I5388228"]}],"countries":["FR","US"],"is_corresponding":false,"raw_author_name":"Bradley M. Kraft","raw_affiliation_strings":["Contribution from the Laboratoire de Structure et Dynamique des Syst\u00e8mes Mol\u00e9culaires et Solides (UMR 5636), Case Courrier 14, Universit\u00e9 Montpellier 2, 34095 Montpellier Cedex 5, France, and Department of Chemistry, University of Rochester, Rochester, New York 14627"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Contribution from the Laboratoire de Structure et Dynamique des Syst\u00e8mes Mol\u00e9culaires et Solides (UMR 5636), Case Courrier 14, Universit\u00e9 Montpellier 2, 34095 Montpellier Cedex 5, France, and Department of Chemistry, University of Rochester, Rochester, New York 14627","institution_ids":["https://openalex.org/I19894307","https://openalex.org/I4387154756","https://openalex.org/I5388228"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005296357","display_name":"Odile Eisenstein","orcid":"https://orcid.org/0000-0001-5056-0311","observed_orcids":["https://orcid.org/0000-0001-5056-0311"]},"institutions":[{"id":"https://openalex.org/I19894307","display_name":"Universit\u00e9 de Montpellier","ror":"https://ror.org/051escj72","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307"]},{"id":"https://openalex.org/I4387154756","display_name":"Universit\u00e9 Montpellier 2","ror":"https://ror.org/00wh4bp03","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307","https://openalex.org/I4387154756"]},{"id":"https://openalex.org/I5388228","display_name":"University of Rochester","ror":"https://ror.org/022kthw22","country_code":"US","type":"education","lineage":["https://openalex.org/I5388228"]}],"countries":["FR","US"],"is_corresponding":false,"raw_author_name":"Odile Eisenstein","raw_affiliation_strings":["Contribution from the Laboratoire de Structure et Dynamique des Syst\u00e8mes Mol\u00e9culaires et Solides (UMR 5636), Case Courrier 14, Universit\u00e9 Montpellier 2, 34095 Montpellier Cedex 5, France, and Department of Chemistry, University of Rochester, Rochester, New York 14627"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Contribution from the Laboratoire de Structure et Dynamique des Syst\u00e8mes Mol\u00e9culaires et Solides (UMR 5636), Case Courrier 14, Universit\u00e9 Montpellier 2, 34095 Montpellier Cedex 5, France, and Department of Chemistry, University of Rochester, Rochester, New York 14627","institution_ids":["https://openalex.org/I19894307","https://openalex.org/I4387154756","https://openalex.org/I5388228"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5044532043","display_name":"William D. Jones","orcid":"https://orcid.org/0000-0003-1932-0963","observed_orcids":["https://orcid.org/0000-0003-1932-0963"]},"institutions":[{"id":"https://openalex.org/I19894307","display_name":"Universit\u00e9 de Montpellier","ror":"https://ror.org/051escj72","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307"]},{"id":"https://openalex.org/I4387154756","display_name":"Universit\u00e9 Montpellier 2","ror":"https://ror.org/00wh4bp03","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307","https://openalex.org/I4387154756"]},{"id":"https://openalex.org/I5388228","display_name":"University of Rochester","ror":"https://ror.org/022kthw22","country_code":"US","type":"education","lineage":["https://openalex.org/I5388228"]}],"countries":["FR","US"],"is_corresponding":false,"raw_author_name":"William D. Jones","raw_affiliation_strings":["Contribution from the Laboratoire de Structure et Dynamique des Syst\u00e8mes Mol\u00e9culaires et Solides (UMR 5636), Case Courrier 14, Universit\u00e9 Montpellier 2, 34095 Montpellier Cedex 5, France, and Department of Chemistry, University of Rochester, Rochester, New York 14627"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Contribution from the Laboratoire de Structure et Dynamique des Syst\u00e8mes Mol\u00e9culaires et Solides (UMR 5636), Case Courrier 14, Universit\u00e9 Montpellier 2, 34095 Montpellier Cedex 5, France, and Department of Chemistry, University of Rochester, Rochester, New York 14627","institution_ids":["https://openalex.org/I19894307","https://openalex.org/I4387154756","https://openalex.org/I5388228"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":3.2396,"has_fulltext":false,"cited_by_count":86,"citation_normalized_percentile":{"value":0.92215686,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":87,"max":99},"biblio":{"volume":"126","issue":"17","first_page":"5647","last_page":"5653"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10092","display_name":"Organometallic Complex Synthesis and Catalysis","score":0.9667999744415283,"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/T10092","display_name":"Organometallic Complex Synthesis and Catalysis","score":0.9667999744415283,"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/T10947","display_name":"Fluorine in Organic Chemistry","score":0.026799999177455902,"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/T11441","display_name":"Organoboron and organosilicon chemistry","score":0.0007999999797903001,"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/perfluoropropene","display_name":"perfluoropropene","score":0.9160000085830688},{"id":"https://openalex.org/keywords/hydrodefluorination","display_name":"hydrodefluorination","score":0.8640000224113464},{"id":"https://openalex.org/keywords/c-f-bond-activation","display_name":"C\u2013F bond activation","score":0.8859999775886536},{"id":"https://openalex.org/keywords/olefin-insertion","display_name":"olefin insertion","score":0.746999979019165},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"reaction mechanism","score":0.8389999866485596},{"id":"https://openalex.org/keywords/propane-formation","display_name":"propane formation","score":0.36800000071525574},{"id":"https://openalex.org/keywords/organozirconium-complexes","display_name":"organozirconium complexes","score":0.5540000200271606}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.9774547815322876},{"id":"https://openalex.org/C51886252","wikidata":"https://www.wikidata.org/wiki/Q4118667","display_name":"Olefin fiber","level":3,"score":0.6224954128265381},{"id":"https://openalex.org/C120095180","wikidata":"https://www.wikidata.org/wiki/Q2695010","display_name":"Allylic rearrangement","level":3,"score":0.6137392520904541},{"id":"https://openalex.org/C2780828025","wikidata":"https://www.wikidata.org/wiki/Q44793182","display_name":"Fluoride","level":2,"score":0.577401340007782},{"id":"https://openalex.org/C155647269","wikidata":"https://www.wikidata.org/wiki/Q243455","display_name":"Medicinal chemistry","level":1,"score":0.5586491823196411},{"id":"https://openalex.org/C153914509","wikidata":"https://www.wikidata.org/wiki/Q191090","display_name":"Metathesis","level":4,"score":0.4769286513328552},{"id":"https://openalex.org/C181458950","wikidata":"https://www.wikidata.org/wiki/Q2855060","display_name":"Cyclopentadienyl complex","level":3,"score":0.4698342978954315},{"id":"https://openalex.org/C506198293","wikidata":"https://www.wikidata.org/wiki/Q650","display_name":"Fluorine","level":2,"score":0.46155405044555664},{"id":"https://openalex.org/C2776641247","wikidata":"https://www.wikidata.org/wiki/Q2468","display_name":"Hydrogen fluoride","level":2,"score":0.41437989473342896},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3731575012207031},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.22210374474525452},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.20400503277778625},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.1955350935459137},{"id":"https://openalex.org/C44228677","wikidata":"https://www.wikidata.org/wiki/Q181898","display_name":"Polymerization","level":3,"score":0.0},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1021/ja0499243","doi":"https://doi.org/10.1021/ja0499243","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ja0499243","pdf_url":null,"source":{"id":"https://openalex.org/S111155417","display_name":"Journal of the American Chemical Society","issn_l":"0002-7863","issn":["0002-7863","1520-5126","1943-2984"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-3","medline","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of the American Chemical Society","raw_type":"journal-article"},{"id":"pmid:15113236","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15113236","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of the American Chemical Society","raw_type":"Journal Article"},{"id":"pmh:oai:HAL:hal-00429087v1","doi":null,"is_oa":false,"landing_page_url":"https://hal.science/hal-00429087","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of the American Chemical Society, 2004, 126, pp.5647-5653. &#x27E8;10.1021/ja0499243&#x27E9;","raw_type":"info:eu-repo/semantics/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":38,"referenced_works":["https://openalex.org/W1964837435","https://openalex.org/W1975349003","https://openalex.org/W1978901513","https://openalex.org/W1979663239","https://openalex.org/W1981224872","https://openalex.org/W1981669162","https://openalex.org/W1984401474","https://openalex.org/W1987901467","https://openalex.org/W2006647889","https://openalex.org/W2013096828","https://openalex.org/W2015723183","https://openalex.org/W2028515988","https://openalex.org/W2032097539","https://openalex.org/W2033565394","https://openalex.org/W2037682587","https://openalex.org/W2041527154","https://openalex.org/W2053826506","https://openalex.org/W2059158057","https://openalex.org/W2069882437","https://openalex.org/W2070627580","https://openalex.org/W2074285165","https://openalex.org/W2074666041","https://openalex.org/W2079896017","https://openalex.org/W2083857215","https://openalex.org/W2090323956","https://openalex.org/W2094642658","https://openalex.org/W2100601231","https://openalex.org/W2103753092","https://openalex.org/W2139110352","https://openalex.org/W2143981217","https://openalex.org/W2323572264","https://openalex.org/W2329401414","https://openalex.org/W2950858692","https://openalex.org/W2953293741","https://openalex.org/W2964344211","https://openalex.org/W4248128481","https://openalex.org/W4253280045","https://openalex.org/W4388166534"],"related_works":["https://openalex.org/W2136284300","https://openalex.org/W2074285165","https://openalex.org/W2013096828","https://openalex.org/W2137675189","https://openalex.org/W2041527154","https://openalex.org/W2015145128","https://openalex.org/W1981224872","https://openalex.org/W3208618748","https://openalex.org/W2064979881","https://openalex.org/W4246906898"],"abstract_inverted_index":{"Cp*(2)ZrH(2)":[0,68],"(1)":[1],"(Cp*":[2,69],"=":[3,70],"pentamethylcyclopentadienyl)":[4],"reacts":[5],"with":[6,54],"perfluoropropene":[7],"(2)":[8],"to":[9,34,42,56,123,136],"give":[10,57],"Cp*(2)ZrHF":[11],"(3)":[12],"and":[13,59,72,88,105,144],"hydrodefluorinated":[14],"products":[15],"under":[16],"very":[17],"mild":[18],"conditions.":[19],"Initial":[20],"C-F":[21],"bond":[22],"activation":[23],"occurs":[24],"selectively":[25],"at":[26,129,141],"the":[27,32,43,46,65,118,130,142],"vinylic":[28],"terminal":[29,131],"position":[30],"of":[31,45,64,67],"olefin":[33,97,102],"exchange":[35],"fluorine":[36],"for":[37,91],"hydrogen.":[38],"Subsequent":[39],"hydrodefluorination":[40],"leads":[41],"formation":[44],"n-propylhydride":[47],"complex":[48],"Cp*(2)ZrH(CH(2)CH(2)CH(3)),":[49],"which":[50],"can":[51],"be":[52,124,137],"cleaved":[53],"dihydrogen":[55],"propane":[58],"1.":[60],"A":[61],"theoretical":[62],"study":[63],"reaction":[66],"cyclopentadienyl)":[71],"CF(2)[double":[73],"bond]CF(CF(3))":[74],"has":[75,133],"been":[76,81,134],"undertaken.":[77],"Several":[78],"mechanisms":[79],"have":[80],"examined":[82],"in":[83],"detail":[84],"using":[85],"DFT(B3PW91)":[86],"calculations":[87],"are":[89],"discussed":[90],"this":[92],"H/F":[93],"exchange:":[94],"(a)":[95],"internal":[96],"insertion/beta-fluoride":[98,103],"elimination,":[99,104],"(b)":[100],"external":[101],"(c)":[106],"F/H":[107],"metathesis":[108],"from":[109],"either":[110],"an":[111],"inside":[112],"or":[113],"outside":[114],"approach.":[115],"Of":[116],"these,":[117],"first":[119],"case":[120],"is":[121],"found":[122],"energetically":[125],"preferred.":[126],"Selective":[127],"defluorination":[128,140],"carbon":[132],"shown":[135],"favored":[138],"over":[139],"substituted":[143],"allylic":[145],"carbons.":[146]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":6},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":9},{"year":2013,"cited_by_count":8},{"year":2012,"cited_by_count":10}],"updated_date":"2026-10-27T15:51:10.671819","created_date":"2016-06-24T00:00:00"}
