{"id":"https://openalex.org/W2007062401","doi":"https://doi.org/10.1021/jp040497p","title":"Kinetic Isotope Effects for Nonadiabatic Proton Transfer Reactions in a Polar Environment. 1. Interpretation of Tunneling Kinetic Isotopic Effects","display_name":"Kinetic Isotope Effects for Nonadiabatic Proton Transfer Reactions in a Polar Environment. 1. Interpretation of Tunneling Kinetic Isotopic Effects","publication_year":2004,"publication_date":"2004-12-01","ids":{"openalex":"https://openalex.org/W2007062401","doi":"https://doi.org/10.1021/jp040497p","mag":"2007062401"},"language":"en","primary_location":{"id":"doi:10.1021/jp040497p","doi":"https://doi.org/10.1021/jp040497p","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp040497p","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":4.0252,"has_fulltext":false,"cited_by_count":123,"citation_normalized_percentile":{"value":0.94522964,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"108","issue":"52","first_page":"11793","last_page":"11808"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12191","display_name":"Chemical Reaction Mechanisms","score":0.365200012922287,"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/T12191","display_name":"Chemical Reaction Mechanisms","score":0.365200012922287,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.3440000116825104,"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":0.1891999989748001,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/kinetic-isotope-effects","display_name":"kinetic isotope effects","score":0.890999972820282},{"id":"https://openalex.org/keywords/proton-transfer","display_name":"proton transfer","score":0.800000011920929},{"id":"https://openalex.org/keywords/quantum-tunneling","display_name":"quantum tunneling","score":0.7770000100135803},{"id":"https://openalex.org/keywords/nonadiabatic-reactions","display_name":"nonadiabatic reactions","score":0.9480000138282776},{"id":"https://openalex.org/keywords/polar-solvents","display_name":"polar solvents","score":0.6570000052452087},{"id":"https://openalex.org/keywords/temperature-dependence","display_name":"temperature dependence","score":0.6869999766349792},{"id":"https://openalex.org/keywords/reaction-rate","display_name":"reaction rate","score":0.6330000162124634}],"concepts":[{"id":"https://openalex.org/C69928629","wikidata":"https://www.wikidata.org/wiki/Q1386472","display_name":"Kinetic isotope effect","level":3,"score":0.9183686971664429},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8876616358757019},{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.717888593673706},{"id":"https://openalex.org/C18553476","wikidata":"https://www.wikidata.org/wiki/Q1076414","display_name":"Reaction coordinate","level":2,"score":0.5892466902732849},{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.559805691242218},{"id":"https://openalex.org/C120398109","wikidata":"https://www.wikidata.org/wiki/Q175751","display_name":"Quantum tunnelling","level":2,"score":0.5547903776168823},{"id":"https://openalex.org/C38976095","wikidata":"https://www.wikidata.org/wiki/Q752641","display_name":"Asymmetry","level":2,"score":0.5388038158416748},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.49379047751426697},{"id":"https://openalex.org/C134121241","wikidata":"https://www.wikidata.org/wiki/Q899301","display_name":"Yield (engineering)","level":2,"score":0.4806079566478729},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.477192759513855},{"id":"https://openalex.org/C58364064","wikidata":"https://www.wikidata.org/wiki/Q102296","display_name":"Deuterium","level":2,"score":0.4254035949707031},{"id":"https://openalex.org/C29705727","wikidata":"https://www.wikidata.org/wiki/Q294562","display_name":"Polar","level":2,"score":0.4227275848388672},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3527204692363739},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.341926634311676},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.2407948076725006},{"id":"https://openalex.org/C185544564","wikidata":"https://www.wikidata.org/wiki/Q81197","display_name":"Nuclear physics","level":1,"score":0.10339239239692688},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.09333735704421997},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.07688722014427185}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/jp040497p","doi":"https://doi.org/10.1021/jp040497p","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp040497p","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":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":73,"referenced_works":["https://openalex.org/W1464077900","https://openalex.org/W1548545861","https://openalex.org/W1576751465","https://openalex.org/W1681177208","https://openalex.org/W1965969235","https://openalex.org/W1966444654","https://openalex.org/W1970327813","https://openalex.org/W1974147495","https://openalex.org/W1978936677","https://openalex.org/W1982377037","https://openalex.org/W1982839983","https://openalex.org/W1985748667","https://openalex.org/W1986626906","https://openalex.org/W1988449405","https://openalex.org/W1995533814","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/W2010840451","https://openalex.org/W2011355361","https://openalex.org/W2011859576","https://openalex.org/W2011948135","https://openalex.org/W2012681051","https://openalex.org/W2013032090","https://openalex.org/W2013410957","https://openalex.org/W2016720091","https://openalex.org/W2021034885","https://openalex.org/W2031904472","https://openalex.org/W2036618001","https://openalex.org/W2046679394","https://openalex.org/W2047895413","https://openalex.org/W2051112834","https://openalex.org/W2051320909","https://openalex.org/W2051553947","https://openalex.org/W2053602288","https://openalex.org/W2056768042","https://openalex.org/W2058957311","https://openalex.org/W2059280007","https://openalex.org/W2063800570","https://openalex.org/W2065425385","https://openalex.org/W2065634885","https://openalex.org/W2067557952","https://openalex.org/W2071209935","https://openalex.org/W2072282275","https://openalex.org/W2073002099","https://openalex.org/W2073654939","https://openalex.org/W2074399070","https://openalex.org/W2077865653","https://openalex.org/W2082280452","https://openalex.org/W2084587631","https://openalex.org/W2087123471","https://openalex.org/W2091339637","https://openalex.org/W2093947216","https://openalex.org/W2094698001","https://openalex.org/W2121890116","https://openalex.org/W2139036153","https://openalex.org/W2143183478","https://openalex.org/W2143543756","https://openalex.org/W2157199696","https://openalex.org/W2159185514","https://openalex.org/W2234998704","https://openalex.org/W2314342777","https://openalex.org/W2316973071","https://openalex.org/W2320447094","https://openalex.org/W2537056929","https://openalex.org/W2614884730","https://openalex.org/W3147680095","https://openalex.org/W4210858769"],"related_works":["https://openalex.org/W2047895413","https://openalex.org/W2011031998","https://openalex.org/W2121371032","https://openalex.org/W3021830773","https://openalex.org/W2064466622","https://openalex.org/W2029615583","https://openalex.org/W2084645946","https://openalex.org/W2007566036","https://openalex.org/W1971428182","https://openalex.org/W4409160037"],"abstract_inverted_index":{"A":[0],"theoretical":[1],"study":[2],"of":[3,39,102],"primary":[4],"kinetic":[5],"isotope":[6],"effects":[7],"(KIEs)":[8],"is":[9,131],"presented":[10],"for":[11,32,143],"proton":[12,59,128],"transfer":[13],"(PT)":[14],"reactions":[15],"in":[16,20,36,77,120],"a":[17,40,100],"polar":[18],"environment":[19],"the":[21,37,44,58,137],"nonadiabatic,":[22],"i.e.,":[23],"tunneling,":[24],"regime.":[25],"This":[26],"treatment":[27],"differs":[28],"from":[29],"traditional":[30],"descriptions":[31],"PT":[33,121,125],"most":[34],"notably":[35],"identification":[38],"solvent":[41],"coordinate":[42],"as":[43,81],"reaction":[45,87,112,138],"coordinate.":[46],"The":[47],"theory":[48],"explicitly":[49],"addresses":[50],"KIE":[51,65,75,103,109],"features":[52],"that":[53,67],"are":[54,68],"extremely":[55,144],"sensitive":[56],"to":[57,133,136],"donor\u2212proton":[60],"acceptor":[61],"mode":[62],"dynamics.":[63],"Besides":[64],"behaviors":[66],"not":[69],"consistent":[70,95],"with":[71,86,96,105,111],"nontunneling":[72,97],"PT,":[73],"individual":[74],"aspects":[76,104],"some":[78],"cases,":[79],"such":[80],"magnitude,":[82],"temperature":[83,115],"dependence,":[84],"variation":[85,110],"asymmetry,":[88],"and":[89,140],"Swain\u2212Schaad":[90],"behavior":[91],"can":[92,116,149],"yield":[93],"results":[94],"PT.":[98],"However,":[99],"combination":[101],"particular":[106],"emphasis":[107],"on":[108],"asymmetry":[113],"or":[114],"clearly":[117],"identify":[118],"tunneling":[119],"systems.":[122],"In":[123],"addition,":[124],"via":[126],"excited":[127],"vibrational":[129],"states":[130],"shown":[132],"significantly":[134],"contribute":[135],"rate":[139],"KIEs,":[141],"especially":[142],"asymmetric":[145],"reactions,":[146],"where":[147],"it":[148],"dominate.":[150]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":6},{"year":2016,"cited_by_count":7},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":8},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":5}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}