{"id":"https://openalex.org/W2312615470","doi":"https://doi.org/10.1021/ct400618k","title":"Electron Transfer in Electrophilic Aromatic Nitration and Nitrosation: Computational Evidence for the Marcus Inverted Region","display_name":"Electron Transfer in Electrophilic Aromatic Nitration and Nitrosation: Computational Evidence for the Marcus Inverted Region","publication_year":2013,"publication_date":"2013-08-19","ids":{"openalex":"https://openalex.org/W2312615470","doi":"https://doi.org/10.1021/ct400618k","mag":"2312615470","pmid":"https://pubmed.ncbi.nlm.nih.gov/26589160"},"language":"en","primary_location":{"id":"doi:10.1021/ct400618k","doi":"https://doi.org/10.1021/ct400618k","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ct400618k","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","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 Chemical Theory and Computation","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/A5100775427","display_name":"Zhenhua Chen","orcid":"https://orcid.org/0000-0002-5195-2234","observed_orcids":["https://orcid.org/0000-0002-5195-2234"]},"institutions":[{"id":"https://openalex.org/I141649380","display_name":"Western Michigan University","ror":"https://ror.org/04j198w64","country_code":"US","type":"education","lineage":["https://openalex.org/I141649380"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Zhenhua Chen","raw_affiliation_strings":["Department\rof Chemistry, Western Michigan University, Kalamazoo, Michigan 49008, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry, Western Michigan University, Kalamazoo, Michigan 49008, United States","institution_ids":["https://openalex.org/I141649380"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5011717029","display_name":"Yirong Mo","orcid":"https://orcid.org/0000-0002-2994-7754","observed_orcids":["https://orcid.org/0000-0002-2994-7754"]},"institutions":[{"id":"https://openalex.org/I141649380","display_name":"Western Michigan University","ror":"https://ror.org/04j198w64","country_code":"US","type":"education","lineage":["https://openalex.org/I141649380"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Yirong Mo","raw_affiliation_strings":["Department\rof Chemistry, Western Michigan University, Kalamazoo, Michigan 49008, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry, Western Michigan University, Kalamazoo, Michigan 49008, United States","institution_ids":["https://openalex.org/I141649380"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5011717029"],"corresponding_institution_ids":["https://openalex.org/I141649380"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":1.0629,"has_fulltext":false,"cited_by_count":19,"citation_normalized_percentile":{"value":0.74169868,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"9","issue":"10","first_page":"4428","last_page":"4435"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12191","display_name":"Chemical Reaction Mechanisms","score":0.6582000255584717,"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":0.6582000255584717,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.10830000042915344,"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/T12893","display_name":"Organic Chemistry Cycloaddition Reactions","score":0.03739999979734421,"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/electron-transfer","display_name":"electron transfer","score":0.9480000138282776},{"id":"https://openalex.org/keywords/marcus-inverted-region","display_name":"Marcus inverted region","score":0.890999972820282},{"id":"https://openalex.org/keywords/diabatic-states","display_name":"diabatic states","score":0.7710000276565552},{"id":"https://openalex.org/keywords/valence-bond-theory","display_name":"valence bond theory","score":0.9520000219345093},{"id":"https://openalex.org/keywords/nitrosonium-ion","display_name":"nitrosonium ion","score":0.6140000224113464},{"id":"https://openalex.org/keywords/nitronium-ion","display_name":"nitronium ion","score":0.8759999871253967},{"id":"https://openalex.org/keywords/benzene","display_name":"benzene","score":0.8199999928474426},{"id":"https://openalex.org/keywords/electronic-coupling","display_name":"electronic coupling","score":0.8859999775886536},{"id":"https://openalex.org/keywords/outer-sphere-electron-transfer","display_name":"outer-sphere electron transfer","score":0.8709999918937683},{"id":"https://openalex.org/keywords/charge-transfer","display_name":"charge transfer","score":0.48399999737739563},{"id":"https://openalex.org/keywords/reaction-energy","display_name":"reaction energy","score":0.3709999918937683}],"concepts":[{"id":"https://openalex.org/C2775856698","wikidata":"https://www.wikidata.org/wiki/Q909607","display_name":"Nitration","level":2,"score":0.8929510116577148},{"id":"https://openalex.org/C50027330","wikidata":"https://www.wikidata.org/wiki/Q908086","display_name":"Electrophile","level":3,"score":0.6965117454528809},{"id":"https://openalex.org/C104882015","wikidata":"https://www.wikidata.org/wiki/Q3408495","display_name":"Nitrosation","level":2,"score":0.6563975811004639},{"id":"https://openalex.org/C123669783","wikidata":"https://www.wikidata.org/wiki/Q902898","display_name":"Electron transfer","level":2,"score":0.5472038984298706},{"id":"https://openalex.org/C89169741","wikidata":"https://www.wikidata.org/wiki/Q905122","display_name":"Marcus theory","level":4,"score":0.5409830808639526},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.48475930094718933},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.390725314617157},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.36250802874565125},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.18138721585273743},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.14161694049835205},{"id":"https://openalex.org/C93391505","wikidata":"https://www.wikidata.org/wiki/Q658700","display_name":"Reaction rate constant","level":3,"score":0.0997997522354126},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0},{"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/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ct400618k","doi":"https://doi.org/10.1021/ct400618k","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ct400618k","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","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 Chemical Theory and Computation","raw_type":"journal-article"},{"id":"pmid:26589160","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26589160","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 chemical theory and computation","raw_type":"Journal 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":83,"referenced_works":["https://openalex.org/W173522463","https://openalex.org/W642437637","https://openalex.org/W644372051","https://openalex.org/W654702463","https://openalex.org/W658223979","https://openalex.org/W1577817274","https://openalex.org/W1582265535","https://openalex.org/W1629157714","https://openalex.org/W1647486193","https://openalex.org/W1967927623","https://openalex.org/W1969559290","https://openalex.org/W1972295548","https://openalex.org/W1972843218","https://openalex.org/W1975160218","https://openalex.org/W1976397593","https://openalex.org/W1981379848","https://openalex.org/W1981838079","https://openalex.org/W1985172798","https://openalex.org/W1987261113","https://openalex.org/W1991154247","https://openalex.org/W1992865424","https://openalex.org/W1993383767","https://openalex.org/W1996403326","https://openalex.org/W1997823913","https://openalex.org/W2001270915","https://openalex.org/W2003679741","https://openalex.org/W2004156758","https://openalex.org/W2004173323","https://openalex.org/W2004479435","https://openalex.org/W2005194426","https://openalex.org/W2009811314","https://openalex.org/W2012013696","https://openalex.org/W2016445580","https://openalex.org/W2017777133","https://openalex.org/W2019342267","https://openalex.org/W2019438068","https://openalex.org/W2019542484","https://openalex.org/W2022950330","https://openalex.org/W2024555525","https://openalex.org/W2029401512","https://openalex.org/W2034007959","https://openalex.org/W2034171996","https://openalex.org/W2036064962","https://openalex.org/W2039785173","https://openalex.org/W2042961145","https://openalex.org/W2046133238","https://openalex.org/W2053000193","https://openalex.org/W2056224613","https://openalex.org/W2057240944","https://openalex.org/W2058080684","https://openalex.org/W2059011413","https://openalex.org/W2063201144","https://openalex.org/W2069011116","https://openalex.org/W2073006389","https://openalex.org/W2075417631","https://openalex.org/W2075437700","https://openalex.org/W2075923379","https://openalex.org/W2077392987","https://openalex.org/W2079604571","https://openalex.org/W2080385432","https://openalex.org/W2081923895","https://openalex.org/W2089605181","https://openalex.org/W2091237955","https://openalex.org/W2105109216","https://openalex.org/W2108200625","https://openalex.org/W2110186761","https://openalex.org/W2114522197","https://openalex.org/W2132334029","https://openalex.org/W2137213267","https://openalex.org/W2160590170","https://openalex.org/W2162546656","https://openalex.org/W2167005814","https://openalex.org/W2172026094","https://openalex.org/W2316478786","https://openalex.org/W2317425102","https://openalex.org/W2941153743","https://openalex.org/W2950639390","https://openalex.org/W2951526663","https://openalex.org/W3005213174","https://openalex.org/W3005401751","https://openalex.org/W4237412994","https://openalex.org/W4246910659","https://openalex.org/W4247627188"],"related_works":["https://openalex.org/W2014318424","https://openalex.org/W2360159260","https://openalex.org/W2019342267","https://openalex.org/W2912446138","https://openalex.org/W2015615413","https://openalex.org/W1259597613","https://openalex.org/W1019847932","https://openalex.org/W2059188593","https://openalex.org/W1967927623","https://openalex.org/W7129750589"],"abstract_inverted_index":{"Electrophilic":[0],"aromatic":[1],"nitrosation":[2],"and":[3,31,44,75,81,85,125,175,185,193],"nitration":[4],"are":[5],"among":[6],"the":[7,16,32,41,48,55,61,66,72,77,87,98,105,126,145,153,161,170,173,176,180,189,194,202,211],"most":[8],"important":[9],"electron":[10,17],"transfer":[11,18,113],"(ET)":[12],"reactions.":[13],"According":[14],"to":[15,70,122,136,169],"theory,":[19],"an":[20],"ET":[21,49,181,196],"process":[22],"can":[23],"be":[24],"described":[25],"with":[26,40,83,167,201,210],"two":[27,37],"electron-localized":[28,57],"diabatic":[29,73],"states,":[30,38],"electronic":[33,203],"coupling":[34,204],"between":[35,172],"these":[36],"together":[39],"organization":[42],"energy":[43,205],"reaction":[45,182],"energy,":[46],"determine":[47],"efficiency.":[50],"A":[51],"proper":[52],"definition":[53],"of":[54,79,89,183,206],"strictly":[56],"states":[58,74],"thus":[59],"is":[60,157],"key.":[62],"Here":[63],"we":[64,150],"used":[65],"valence":[67],"bond":[68],"theory":[69],"derive":[71],"probe":[76],"interactions":[78],"NO(+)":[80,118,186],"NO2(+)":[82,103,138],"benzene":[84,124,177,184],"identify":[86],"origin":[88],"their":[90],"significant":[91],"difference":[92],"in":[93,115,130,188],"reactivity.":[94],"Results":[95],"show":[96],"that":[97,107,152,179],"high":[99,111,132],"deformation":[100],"cost":[101],"for":[102],"overshadows":[104],"fact":[106],"it":[108],"has":[109],"much":[110],"charge":[112],"interaction":[114],"[C6H6,NO2](+).":[116],"While":[117],"uses":[119,139],"\u03c0":[120],"orbitals":[121],"bind":[123],"orbital":[127],"switch":[128],"results":[129],"a":[131,140],"barrier":[133],"from":[134],"\u03c0-":[135],"\u03c3-complex,":[137],"vacant":[141],"\u03c3(Nsp(2))":[142],"orbital,":[143],"making":[144],"transition":[146],"nearly":[147],"barrierless.":[148],"Significantly,":[149],"found":[151],"post-ET":[154],"state":[155,163],"[C6H6(+)-NO]":[156],"more":[158],"stable":[159],"than":[160],"prior-ET":[162],"[C6H6,NO(+)].":[164],"Energy":[165],"profiles":[166],"respect":[168],"distance":[171],"electrophile":[174],"confirm":[178],"falls":[187],"Marcus":[190],"inverted":[191],"region,":[192],"outer-sphere":[195],"occurs":[197],"at":[198],"\u223c2.6":[199],"\u00c5":[200],"1.06":[207],"eV,":[208],"compared":[209],"experimental":[212],"estimate":[213],"1.4":[214],"\u00b1":[215],"0.5":[216],"eV.":[217]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":4}],"updated_date":"2026-09-18T07:38:42.748307","created_date":"2016-06-24T00:00:00"}
