{"id":"https://openalex.org/W2011031998","doi":"https://doi.org/10.1021/jp040498h","title":"Kinetic Isotope Effects for Nonadiabatic Proton Transfer Reactions in a Polar Environment. 2. Comparison with an Electronically Diabatic Description","display_name":"Kinetic Isotope Effects for Nonadiabatic Proton Transfer Reactions in a Polar Environment. 2. Comparison with an Electronically Diabatic Description","publication_year":2004,"publication_date":"2004-12-01","ids":{"openalex":"https://openalex.org/W2011031998","doi":"https://doi.org/10.1021/jp040498h","mag":"2011031998"},"language":"en","primary_location":{"id":"doi:10.1021/jp040498h","doi":"https://doi.org/10.1021/jp040498h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp040498h","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","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":"The Journal of Physical Chemistry A","raw_type":"journal-article"},"volume":null,"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/A5012293794","display_name":"Philip M. Kiefer","orcid":"https://orcid.org/0009-0001-6059-2875","observed_orcids":["https://orcid.org/0009-0001-6059-2875"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I188538660","display_name":"University of Colorado Boulder","ror":"https://ror.org/02ttsq026","country_code":"US","type":"education","lineage":["https://openalex.org/I188538660"]},{"id":"https://openalex.org/I29607241","display_name":"\u00c9cole Normale Sup\u00e9rieure - PSL","ror":"https://ror.org/05a0dhs15","country_code":"FR","type":"other","lineage":["https://openalex.org/I2746051580","https://openalex.org/I29607241"]},{"id":"https://openalex.org/I4210139531","display_name":"Processus d'Activation S\u00e9lective par Transfert d'\u00c9nergie Uni-\u00e9lectronique ou Radiatif","ror":"https://ror.org/033t7vz72","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I2746051580","https://openalex.org/I29607241","https://openalex.org/I39804081","https://openalex.org/I4210128300","https://openalex.org/I4210139531","https://openalex.org/I4405257589"]}],"countries":["FR","US"],"is_corresponding":false,"raw_author_name":"Philip M. Kiefer","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309-0215, and D\u00e9partement de Chimie, CNRS UMR 8640 PASTEUR, Ecole Normale Sup\u00e9rieure, 24, rue Lhomond, 75231 Paris, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309-0215, and D\u00e9partement de Chimie, CNRS UMR 8640 PASTEUR, Ecole Normale Sup\u00e9rieure, 24, rue Lhomond, 75231 Paris, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I188538660","https://openalex.org/I29607241","https://openalex.org/I4210139531"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5000113075","display_name":"James T. Hynes","orcid":"https://orcid.org/0000-0003-2683-0304","observed_orcids":["https://orcid.org/0000-0003-2683-0304"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I188538660","display_name":"University of Colorado Boulder","ror":"https://ror.org/02ttsq026","country_code":"US","type":"education","lineage":["https://openalex.org/I188538660"]},{"id":"https://openalex.org/I29607241","display_name":"\u00c9cole Normale Sup\u00e9rieure - PSL","ror":"https://ror.org/05a0dhs15","country_code":"FR","type":"other","lineage":["https://openalex.org/I2746051580","https://openalex.org/I29607241"]},{"id":"https://openalex.org/I4210139531","display_name":"Processus d'Activation S\u00e9lective par Transfert d'\u00c9nergie Uni-\u00e9lectronique ou Radiatif","ror":"https://ror.org/033t7vz72","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I2746051580","https://openalex.org/I29607241","https://openalex.org/I39804081","https://openalex.org/I4210128300","https://openalex.org/I4210139531","https://openalex.org/I4405257589"]}],"countries":["FR","US"],"is_corresponding":true,"raw_author_name":"James T. Hynes","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309-0215, and D\u00e9partement de Chimie, CNRS UMR 8640 PASTEUR, Ecole Normale Sup\u00e9rieure, 24, rue Lhomond, 75231 Paris, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309-0215, and D\u00e9partement de Chimie, CNRS UMR 8640 PASTEUR, Ecole Normale Sup\u00e9rieure, 24, rue Lhomond, 75231 Paris, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I188538660","https://openalex.org/I29607241","https://openalex.org/I4210139531"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5000113075"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I188538660","https://openalex.org/I29607241","https://openalex.org/I4210139531"],"apc_list":null,"apc_paid":null,"fwci":2.0042,"has_fulltext":false,"cited_by_count":51,"citation_normalized_percentile":{"value":0.83465391,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"108","issue":"52","first_page":"11809","last_page":"11818"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.39399999380111694,"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"}},"topics":[{"id":"https://openalex.org/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.39399999380111694,"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"}},{"id":"https://openalex.org/T13253","display_name":"Chemical Reactions and Mechanisms","score":0.24050000309944153,"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"}},{"id":"https://openalex.org/T12191","display_name":"Chemical Reaction Mechanisms","score":0.1437000036239624,"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/kinetic-isotope-effects","display_name":"kinetic isotope effects","score":0.996999979019165},{"id":"https://openalex.org/keywords/proton-transfer","display_name":"proton transfer","score":0.890999972820282},{"id":"https://openalex.org/keywords/nonadiabatic-tunneling","display_name":"nonadiabatic tunneling","score":0.843999981880188},{"id":"https://openalex.org/keywords/nonadiabatic-coupling","display_name":"nonadiabatic coupling","score":0.8859999775886536},{"id":"https://openalex.org/keywords/polar-regions","display_name":"polar regions","score":0.49399998784065247},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.6949999928474426},{"id":"https://openalex.org/keywords/rate-constants","display_name":"rate constants","score":0.7739999890327454}],"concepts":[{"id":"https://openalex.org/C115852967","wikidata":"https://www.wikidata.org/wiki/Q1207934","display_name":"Diabatic","level":3,"score":0.9568334817886353},{"id":"https://openalex.org/C69928629","wikidata":"https://www.wikidata.org/wiki/Q1386472","display_name":"Kinetic isotope effect","level":3,"score":0.8396990299224854},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7274419665336609},{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.6395283341407776},{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.6363323926925659},{"id":"https://openalex.org/C120398109","wikidata":"https://www.wikidata.org/wiki/Q175751","display_name":"Quantum tunnelling","level":2,"score":0.634442925453186},{"id":"https://openalex.org/C109663097","wikidata":"https://www.wikidata.org/wiki/Q182453","display_name":"Adiabatic process","level":2,"score":0.6053632497787476},{"id":"https://openalex.org/C127124265","wikidata":"https://www.wikidata.org/wiki/Q2100870","display_name":"Isotopomers","level":3,"score":0.4640215039253235},{"id":"https://openalex.org/C38976095","wikidata":"https://www.wikidata.org/wiki/Q752641","display_name":"Asymmetry","level":2,"score":0.46276870369911194},{"id":"https://openalex.org/C83581075","wikidata":"https://www.wikidata.org/wiki/Q1361503","display_name":"Excitation","level":2,"score":0.4396594762802124},{"id":"https://openalex.org/C58364064","wikidata":"https://www.wikidata.org/wiki/Q102296","display_name":"Deuterium","level":2,"score":0.4203651249408722},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.38899558782577515},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2833724021911621},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.22447305917739868},{"id":"https://openalex.org/C185544564","wikidata":"https://www.wikidata.org/wiki/Q81197","display_name":"Nuclear physics","level":1,"score":0.13475143909454346},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.1296740472316742},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.12693536281585693},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/jp040498h","doi":"https://doi.org/10.1021/jp040498h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp040498h","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","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":"The Journal of Physical Chemistry A","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320337393","display_name":"Division of Chemistry","ror":"https://ror.org/01ar8dr59"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":59,"referenced_works":["https://openalex.org/W1548545861","https://openalex.org/W1598187756","https://openalex.org/W1681177208","https://openalex.org/W1966444654","https://openalex.org/W1969029113","https://openalex.org/W1970327813","https://openalex.org/W1977870471","https://openalex.org/W1978101105","https://openalex.org/W1978936677","https://openalex.org/W1982377037","https://openalex.org/W1982839983","https://openalex.org/W1985748667","https://openalex.org/W1998582780","https://openalex.org/W1998904893","https://openalex.org/W2001270915","https://openalex.org/W2004981069","https://openalex.org/W2005015781","https://openalex.org/W2006554526","https://openalex.org/W2007566036","https://openalex.org/W2009422146","https://openalex.org/W2011355361","https://openalex.org/W2011859576","https://openalex.org/W2011948135","https://openalex.org/W2012681051","https://openalex.org/W2013410957","https://openalex.org/W2021034885","https://openalex.org/W2030885873","https://openalex.org/W2031904472","https://openalex.org/W2046679394","https://openalex.org/W2047895413","https://openalex.org/W2050406150","https://openalex.org/W2051320909","https://openalex.org/W2051553947","https://openalex.org/W2053602288","https://openalex.org/W2054126013","https://openalex.org/W2056768042","https://openalex.org/W2058957311","https://openalex.org/W2059280007","https://openalex.org/W2065634885","https://openalex.org/W2068502964","https://openalex.org/W2072282275","https://openalex.org/W2074399070","https://openalex.org/W2082280452","https://openalex.org/W2084587631","https://openalex.org/W2087123471","https://openalex.org/W2087730268","https://openalex.org/W2091339637","https://openalex.org/W2121890116","https://openalex.org/W2127341056","https://openalex.org/W2139036153","https://openalex.org/W2143183478","https://openalex.org/W2143543756","https://openalex.org/W2157199696","https://openalex.org/W2317750562","https://openalex.org/W2537056929","https://openalex.org/W2614884730","https://openalex.org/W2952453304","https://openalex.org/W3004900242","https://openalex.org/W3147680095"],"related_works":["https://openalex.org/W2007062401","https://openalex.org/W2047895413","https://openalex.org/W1991530112","https://openalex.org/W3021830773","https://openalex.org/W2064466622","https://openalex.org/W4409160037","https://openalex.org/W2121371032","https://openalex.org/W2007566036","https://openalex.org/W2029615583","https://openalex.org/W3002014305"],"abstract_inverted_index":{"Kinetic":[0],"isotope":[1],"effects":[2],"(KIEs)":[3],"for":[4,132],"proton":[5,127],"transfer":[6],"(PT)":[7],"in":[8,12,20,75],"a":[9,86,93,112],"polar":[10],"environment":[11],"the":[13,21,45,66,70,105],"nonadiabatic,":[14],"i.e.,":[15],"tunneling,":[16],"regime":[17],"was":[18],"presented":[19],"preceding":[22],"paper":[23,39,56],"(Kiefer,":[24],"P.":[25],"M.;":[26],"Hynes,":[27],"J.":[28,30],"T,":[29],"Phys.":[31],"Chem.":[32],"A":[33],"2004,":[34],"108,":[35],"0000).":[36],"The":[37],"present":[38],"extends":[40],"this":[41],"work":[42],"by":[43,111],"comparing":[44],"electronically":[46,58,71],"adiabatic":[47],"(EAd)":[48],"view":[49],"of":[50,54],"tunneling":[51,61],"PT":[52,62,68,77,107],"reactions":[53],"that":[55,116],"with":[57,85,89],"diabatic":[59,72],"(EDi)":[60],"descriptions.":[63],"Compared":[64],"to":[65,122],"EAd":[67,133],"description,":[69],"character":[73],"inherent":[74],"EDi":[76,106],"produces":[78],"smaller":[79,87,94,118],"rate":[80],"constants,":[81],"larger":[82],"KIE":[83],"magnitudes":[84],"variation":[88],"reaction":[90],"asymmetry,":[91],"and":[92,119,126],"activation":[95],"energy":[96],"difference":[97],"E":[98,101],"AD":[99],"\u2212":[100],"AH":[102],".":[103],"Specifically,":[104],"picture":[108],"is":[109,117],"characterized":[110],"\u201cnonadiabatic":[113],"coupling\u201d":[114],"element":[115],"less":[120],"sensitive":[121],"both":[123],"H-bond":[124],"motion":[125],"vibrational":[128],"excitation":[129],"than":[130],"those":[131],"PT.":[134]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":2}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2016-06-24T00:00:00"}