{"id":"https://openalex.org/W2048870341","doi":"https://doi.org/10.1021/ja0526923","title":"One-Electron Reduction Potential for Oxygen- and Sulfur-Centered Organic Radicals in Protic and Aprotic Solvents","display_name":"One-Electron Reduction Potential for Oxygen- and Sulfur-Centered Organic Radicals in Protic and Aprotic Solvents","publication_year":2005,"publication_date":"2005-10-25","ids":{"openalex":"https://openalex.org/W2048870341","doi":"https://doi.org/10.1021/ja0526923","mag":"2048870341","pmid":"https://pubmed.ncbi.nlm.nih.gov/16277514"},"language":"en","primary_location":{"id":"doi:10.1021/ja0526923","doi":"https://doi.org/10.1021/ja0526923","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ja0526923","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","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/A5113587440","display_name":"Marcel Schmidt am Busch","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I75951250","display_name":"Freie Universit\u00e4t Berlin","ror":"https://ror.org/046ak2485","country_code":"DE","type":"education","lineage":["https://openalex.org/I75951250"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Marcel Schmidt am Busch","raw_affiliation_strings":["Contribution from the Department of Biology, Chemistry, and Pharmacy, Institute of Chemistry and Biochemistry, Free University of Berlin, Takustrasse 6, 14195 Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Contribution from the Department of Biology, Chemistry, and Pharmacy, Institute of Chemistry and Biochemistry, Free University of Berlin, Takustrasse 6, 14195 Berlin, Germany","institution_ids":["https://openalex.org/I75951250"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5024132636","display_name":"Ernst\u2010Walter Knapp","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I75951250","display_name":"Freie Universit\u00e4t Berlin","ror":"https://ror.org/046ak2485","country_code":"DE","type":"education","lineage":["https://openalex.org/I75951250"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ernst-Walter Knapp","raw_affiliation_strings":["Contribution from the Department of Biology, Chemistry, and Pharmacy, Institute of Chemistry and Biochemistry, Free University of Berlin, Takustrasse 6, 14195 Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Contribution from the Department of Biology, Chemistry, and Pharmacy, Institute of Chemistry and Biochemistry, Free University of Berlin, Takustrasse 6, 14195 Berlin, Germany","institution_ids":["https://openalex.org/I75951250"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I75951250"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":0.8189,"has_fulltext":false,"cited_by_count":69,"citation_normalized_percentile":{"value":0.70134857,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"127","issue":"45","first_page":"15730","last_page":"15737"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.8925999999046326,"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":0.8925999999046326,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.08760000020265579,"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/T12191","display_name":"Chemical Reaction Mechanisms","score":0.008700000122189522,"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/one-electron-reduction-potential","display_name":"one-electron reduction potential","score":0.8840000033378601},{"id":"https://openalex.org/keywords/organic-radicals","display_name":"organic radicals","score":0.8679999709129333},{"id":"https://openalex.org/keywords/oxygen-centered-radicals","display_name":"oxygen-centered radicals","score":0.875},{"id":"https://openalex.org/keywords/sulfur-radicals","display_name":"sulfur radicals","score":0.9990000128746033},{"id":"https://openalex.org/keywords/phenoxyl-radicals","display_name":"phenoxyl radicals","score":0.718999981880188},{"id":"https://openalex.org/keywords/p-benzoquinone","display_name":"p-benzoquinone","score":0.9309999942779541},{"id":"https://openalex.org/keywords/carboxyl-radical","display_name":"carboxyl radical","score":0.8080000281333923},{"id":"https://openalex.org/keywords/electron-affinity","display_name":"electron affinity","score":0.7129999995231628},{"id":"https://openalex.org/keywords/solvation-energy","display_name":"solvation energy","score":0.8450000286102295},{"id":"https://openalex.org/keywords/protic-solvents","display_name":"protic solvents","score":0.8970000147819519},{"id":"https://openalex.org/keywords/aprotic-solvents","display_name":"aprotic solvents","score":0.9959999918937683},{"id":"https://openalex.org/keywords/water","display_name":"water","score":0.5019999742507935},{"id":"https://openalex.org/keywords/acetonitrile","display_name":"acetonitrile","score":0.9990000128746033},{"id":"https://openalex.org/keywords/n-n-dimethylacetamide","display_name":"N,N-dimethylacetamide","score":0.972000002861023},{"id":"https://openalex.org/keywords/poisson-equation","display_name":"Poisson equation","score":0.5920000076293945},{"id":"https://openalex.org/keywords/partial-atomic-charges","display_name":"partial atomic charges","score":0.6570000052452087}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.9340004920959473},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.8399813771247864},{"id":"https://openalex.org/C2777463227","wikidata":"https://www.wikidata.org/wiki/Q408047","display_name":"Acetonitrile","level":2,"score":0.648506760597229},{"id":"https://openalex.org/C55904794","wikidata":"https://www.wikidata.org/wiki/Q82682","display_name":"Redox","level":2,"score":0.5533143877983093},{"id":"https://openalex.org/C42296456","wikidata":"https://www.wikidata.org/wiki/Q901106","display_name":"Solvated electron","level":4,"score":0.49395352602005005},{"id":"https://openalex.org/C139066938","wikidata":"https://www.wikidata.org/wiki/Q185056","display_name":"Radical","level":2,"score":0.47790274024009705},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.453574538230896},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4514540433883667},{"id":"https://openalex.org/C22693506","wikidata":"https://www.wikidata.org/wiki/Q3075290","display_name":"Hybrid functional","level":3,"score":0.43702322244644165},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.43281638622283936},{"id":"https://openalex.org/C2781238429","wikidata":"https://www.wikidata.org/wiki/Q5358151","display_name":"Electron affinity (data page)","level":3,"score":0.42783811688423157},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4123644530773163},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.4054889678955078},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.2947489619255066},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.19155383110046387},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1111404299736023},{"id":"https://openalex.org/C66887884","wikidata":"https://www.wikidata.org/wiki/Q2126498","display_name":"Radiolysis","level":3,"score":0.06999734044075012}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ja0526923","doi":"https://doi.org/10.1021/ja0526923","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ja0526923","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:16277514","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16277514","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"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":51,"referenced_works":["https://openalex.org/W570496813","https://openalex.org/W571724432","https://openalex.org/W1963839189","https://openalex.org/W1971332320","https://openalex.org/W1973239506","https://openalex.org/W1974795700","https://openalex.org/W1976161355","https://openalex.org/W1979424160","https://openalex.org/W1982220024","https://openalex.org/W1986286866","https://openalex.org/W1988859951","https://openalex.org/W1989761868","https://openalex.org/W1991632931","https://openalex.org/W1999191548","https://openalex.org/W2002100393","https://openalex.org/W2005423400","https://openalex.org/W2008608382","https://openalex.org/W2008734868","https://openalex.org/W2010597259","https://openalex.org/W2010790627","https://openalex.org/W2012884658","https://openalex.org/W2017196553","https://openalex.org/W2019045003","https://openalex.org/W2020330474","https://openalex.org/W2030841140","https://openalex.org/W2032521268","https://openalex.org/W2033051992","https://openalex.org/W2038927152","https://openalex.org/W2039665613","https://openalex.org/W2042901397","https://openalex.org/W2048886004","https://openalex.org/W2050858128","https://openalex.org/W2054077670","https://openalex.org/W2058848030","https://openalex.org/W2065101872","https://openalex.org/W2076853585","https://openalex.org/W2079621700","https://openalex.org/W2082071933","https://openalex.org/W2082136648","https://openalex.org/W2084503743","https://openalex.org/W2086957099","https://openalex.org/W2087221807","https://openalex.org/W2091431720","https://openalex.org/W2102537419","https://openalex.org/W2114743032","https://openalex.org/W2133627924","https://openalex.org/W2147374970","https://openalex.org/W2151334055","https://openalex.org/W2342556788","https://openalex.org/W4206050431","https://openalex.org/W4242756748"],"related_works":["https://openalex.org/W1239645575","https://openalex.org/W2013493655","https://openalex.org/W2156509566","https://openalex.org/W2022939572","https://openalex.org/W2053335198","https://openalex.org/W2019842470","https://openalex.org/W1995000974","https://openalex.org/W4400382975","https://openalex.org/W1979424160","https://openalex.org/W3093683945"],"abstract_inverted_index":{"We":[0],"estimated":[1],"one-electron":[2,66],"reduction":[3],"potentials":[4,113],"of":[5,12,134],"redox-active":[6],"organic":[7,125],"molecules":[8],"for":[9,121],"a":[10,40,79,90],"spectrum":[11],"eight":[13],"different":[14,128],"functional":[15,58],"groups":[16],"(phenoxyl,":[17],"p-benzoquinone,":[18],"phenylthiyl,":[19],"p-benzodithiyl,":[20],"carboxyl,":[21],"benzoyloxyl,":[22],"carbthiyl,":[23],"and":[24,29,51,56,136],"benzoylthiyl)":[25],"in":[26,39,78,89,127],"protic":[27],"(water)":[28],"aprotic":[30],"(acetonitrile,":[31],"N,N-dimethylacetamide)":[32],"solvents.":[33],"Electron":[34],"affinities":[35],"(EA)":[36],"were":[37,72,87,101],"evaluated":[38],"vacuum":[41,91],"with":[42,60,74,107],"high":[43],"level":[44],"quantum":[45,94],"chemical":[46,95],"methods":[47],"using":[48,139],"Gaussian3-MP2":[49],"(G3MP2)":[50],"Becke":[52],"3":[53],"Lee,":[54],"Yang,":[55],"Parr":[57],"B3LYP":[59,142],"aug-cc-pVTZ":[61],"basis":[62],"set.":[63],"To":[64],"evaluate":[65],"redox":[67],"potentials,":[68],"gas-phase":[69],"free":[70],"energies":[71,76,100],"combined":[73],"solvation":[75,99,154],"obtained":[77],"two-step":[80],"computational":[81],"approach.":[82],"First,":[83],"atomic":[84,109],"partial":[85,110],"charges":[86],"determined":[88],"by":[92],"the":[93,104,122],"method":[96],"B3LYP/6-31G(d,p).":[97],"Second,":[98],"determined,":[102],"solving":[103],"Poisson":[105],"equation":[106],"these":[108],"charges.":[111],"Redox":[112],"computed":[114],"this":[115],"way,":[116],"compared":[117],"to":[118,143,152],"experimental":[119],"data":[120],"21":[123],"considered":[124],"compounds":[126],"solvents,":[129],"yielded":[130],"overall":[131],"root-mean-square":[132],"deviations":[133],"0.058":[135],"0.131":[137],"V":[138],"G3MP2":[140],"or":[141],"compute":[144,153],"electronic":[145],"energies,":[146],"respectively,":[147],"while":[148],"B3LYP/6-31G(d,p)":[149],"was":[150],"used":[151],"energies.":[155]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2023,"cited_by_count":4},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":8},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":9}],"updated_date":"2026-10-08T09:06:37.294493","created_date":"2016-06-24T00:00:00"}
