{"id":"https://openalex.org/W1992840659","doi":"https://doi.org/10.1021/ja050477g","title":"Stepwise Hydration of Ionized Aromatics. Energies, Structures of the Hydrated Benzene Cation, and the Mechanism of Deprotonation Reactions","display_name":"Stepwise Hydration of Ionized Aromatics. Energies, Structures of the Hydrated Benzene Cation, and the Mechanism of Deprotonation Reactions","publication_year":2005,"publication_date":"2005-04-26","ids":{"openalex":"https://openalex.org/W1992840659","doi":"https://doi.org/10.1021/ja050477g","mag":"1992840659","pmid":"https://pubmed.ncbi.nlm.nih.gov/15915581"},"language":"en","primary_location":{"id":"doi:10.1021/ja050477g","doi":"https://doi.org/10.1021/ja050477g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ja050477g","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/A5062391734","display_name":"Yehia Ibrahim","orcid":"https://orcid.org/0000-0001-6085-193X","observed_orcids":["https://orcid.org/0000-0001-6085-193X"]},"institutions":[{"id":"https://openalex.org/I121980950","display_name":"Utah State University","ror":"https://ror.org/00h6set76","country_code":"US","type":"education","lineage":["https://openalex.org/I121980950"]},{"id":"https://openalex.org/I184840846","display_name":"Virginia Commonwealth University","ror":"https://ror.org/02nkdxk79","country_code":"US","type":"education","lineage":["https://openalex.org/I184840846"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yehia M. Ibrahim","raw_affiliation_strings":["Contribution from the Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23284, and Department of Chemistry, Utah State University, Logan, Utah 84322"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Contribution from the Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23284, and Department of Chemistry, Utah State University, Logan, Utah 84322","institution_ids":["https://openalex.org/I121980950","https://openalex.org/I184840846"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054557140","display_name":"Michael Meot\u2010Ner","orcid":"https://orcid.org/0000-0002-2525-7721","observed_orcids":["https://orcid.org/0000-0002-2525-7721"]},"institutions":[{"id":"https://openalex.org/I121980950","display_name":"Utah State University","ror":"https://ror.org/00h6set76","country_code":"US","type":"education","lineage":["https://openalex.org/I121980950"]},{"id":"https://openalex.org/I184840846","display_name":"Virginia Commonwealth University","ror":"https://ror.org/02nkdxk79","country_code":"US","type":"education","lineage":["https://openalex.org/I184840846"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael Meot-Ner","raw_affiliation_strings":["Contribution from the Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23284, and Department of Chemistry, Utah State University, Logan, Utah 84322"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Contribution from the Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23284, and Department of Chemistry, Utah State University, Logan, Utah 84322","institution_ids":["https://openalex.org/I121980950","https://openalex.org/I184840846"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012564985","display_name":"Edreese H. Alshraeh","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I121980950","display_name":"Utah State University","ror":"https://ror.org/00h6set76","country_code":"US","type":"education","lineage":["https://openalex.org/I121980950"]},{"id":"https://openalex.org/I184840846","display_name":"Virginia Commonwealth University","ror":"https://ror.org/02nkdxk79","country_code":"US","type":"education","lineage":["https://openalex.org/I184840846"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Edreese H. Alshraeh","raw_affiliation_strings":["Contribution from the Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23284, and Department of Chemistry, Utah State University, Logan, Utah 84322"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Contribution from the Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23284, and Department of Chemistry, Utah State University, Logan, Utah 84322","institution_ids":["https://openalex.org/I121980950","https://openalex.org/I184840846"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068222384","display_name":"M. Samy El\u2010Shall","orcid":"https://orcid.org/0000-0002-1013-4948","observed_orcids":["https://orcid.org/0000-0002-1013-4948"]},"institutions":[{"id":"https://openalex.org/I121980950","display_name":"Utah State University","ror":"https://ror.org/00h6set76","country_code":"US","type":"education","lineage":["https://openalex.org/I121980950"]},{"id":"https://openalex.org/I184840846","display_name":"Virginia Commonwealth University","ror":"https://ror.org/02nkdxk79","country_code":"US","type":"education","lineage":["https://openalex.org/I184840846"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"M. Samy El-Shall","raw_affiliation_strings":["Contribution from the Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23284, and Department of Chemistry, Utah State University, Logan, Utah 84322"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Contribution from the Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23284, and Department of Chemistry, Utah State University, Logan, Utah 84322","institution_ids":["https://openalex.org/I121980950","https://openalex.org/I184840846"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5085422555","display_name":"Steve Scheiner","orcid":"https://orcid.org/0000-0003-0793-0369","observed_orcids":["https://orcid.org/0000-0003-0793-0369"]},"institutions":[{"id":"https://openalex.org/I121980950","display_name":"Utah State University","ror":"https://ror.org/00h6set76","country_code":"US","type":"education","lineage":["https://openalex.org/I121980950"]},{"id":"https://openalex.org/I184840846","display_name":"Virginia Commonwealth University","ror":"https://ror.org/02nkdxk79","country_code":"US","type":"education","lineage":["https://openalex.org/I184840846"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Steve Scheiner","raw_affiliation_strings":["Contribution from the Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23284, and Department of Chemistry, Utah State University, Logan, Utah 84322"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Contribution from the Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23284, and Department of Chemistry, Utah State University, Logan, Utah 84322","institution_ids":["https://openalex.org/I121980950","https://openalex.org/I184840846"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":2.5982,"has_fulltext":false,"cited_by_count":60,"citation_normalized_percentile":{"value":0.89322621,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"127","issue":"19","first_page":"7053","last_page":"7064"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.301800012588501,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.301800012588501,"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/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.274399995803833,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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":"Physical Organic Chemistry and Reaction Kinetics","score":0.16599999368190765,"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/benzene-cation","display_name":"benzene cation","score":0.9190000295639038},{"id":"https://openalex.org/keywords/hydration-energy","display_name":"hydration energy","score":0.550000011920929},{"id":"https://openalex.org/keywords/water-clusters","display_name":"water clusters","score":0.5870000123977661},{"id":"https://openalex.org/keywords/deprotonation-mechanism","display_name":"deprotonation mechanism","score":0.843999981880188},{"id":"https://openalex.org/keywords/ion-mobility","display_name":"ion mobility","score":0.3190000057220459},{"id":"https://openalex.org/keywords/negative-temperature-coefficient","display_name":"negative temperature coefficient","score":0.6869999766349792},{"id":"https://openalex.org/keywords/activation-energy","display_name":"activation energy","score":0.621999979019165},{"id":"https://openalex.org/keywords/aromatic-cations","display_name":"aromatic cations","score":0.5519999861717224}],"concepts":[{"id":"https://openalex.org/C118629725","wikidata":"https://www.wikidata.org/wiki/Q2686738","display_name":"Deprotonation","level":3,"score":0.9491363763809204},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.9441771507263184},{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.5506649613380432},{"id":"https://openalex.org/C93391505","wikidata":"https://www.wikidata.org/wiki/Q658700","display_name":"Reaction rate constant","level":3,"score":0.4796484112739563},{"id":"https://openalex.org/C53323650","wikidata":"https://www.wikidata.org/wiki/Q1118362","display_name":"Proton affinity","level":4,"score":0.4730614423751831},{"id":"https://openalex.org/C45119746","wikidata":"https://www.wikidata.org/wiki/Q205949","display_name":"Exothermic reaction","level":2,"score":0.47096091508865356},{"id":"https://openalex.org/C29563950","wikidata":"https://www.wikidata.org/wiki/Q183410","display_name":"Thermochemistry","level":2,"score":0.43228432536125183},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.428928941488266},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3681507706642151},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.34758707880973816},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.3264744281768799},{"id":"https://openalex.org/C30095370","wikidata":"https://www.wikidata.org/wiki/Q899488","display_name":"Protonation","level":3,"score":0.15347394347190857},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09645149111747742},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.09562256932258606},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001554","descriptor_name":"Benzene","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D002412","descriptor_name":"Cations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005609","descriptor_name":"Free Radicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011522","descriptor_name":"Protons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ja050477g","doi":"https://doi.org/10.1021/ja050477g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ja050477g","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:15915581","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15915581","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:digitalcommons.usu.edu:chem_facpub-1203","doi":null,"is_oa":false,"landing_page_url":"https://digitalcommons.usu.edu/chem_facpub/204","pdf_url":null,"source":{"id":"https://openalex.org/S4377196327","display_name":"Digital Commons - USU (Utah State University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I121980950","host_organization_name":"Utah State University","host_organization_lineage":["https://openalex.org/I121980950"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Chemistry and Biochemistry Faculty Publications","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G361215623","display_name":"CH-O HYDROGEN BONDS","funder_award_id":"R01GM057936","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":34,"referenced_works":["https://openalex.org/W279718226","https://openalex.org/W625272620","https://openalex.org/W1512309601","https://openalex.org/W1969232586","https://openalex.org/W1970073558","https://openalex.org/W1970447598","https://openalex.org/W1971070391","https://openalex.org/W1982373582","https://openalex.org/W2001303401","https://openalex.org/W2006139126","https://openalex.org/W2008471813","https://openalex.org/W2014186255","https://openalex.org/W2019350370","https://openalex.org/W2020102426","https://openalex.org/W2026586677","https://openalex.org/W2034516186","https://openalex.org/W2034660988","https://openalex.org/W2035860323","https://openalex.org/W2053876264","https://openalex.org/W2055615694","https://openalex.org/W2072832979","https://openalex.org/W2075508765","https://openalex.org/W2078613814","https://openalex.org/W2079636706","https://openalex.org/W2093352194","https://openalex.org/W2102455575","https://openalex.org/W2124614417","https://openalex.org/W2138313553","https://openalex.org/W2952574597","https://openalex.org/W3112292646","https://openalex.org/W4231846841","https://openalex.org/W4244661828","https://openalex.org/W4245087842","https://openalex.org/W4300611374"],"related_works":["https://openalex.org/W2079636706","https://openalex.org/W2070243501","https://openalex.org/W4385701593","https://openalex.org/W6942603234","https://openalex.org/W2009392773","https://openalex.org/W2037697388","https://openalex.org/W2073210520","https://openalex.org/W2084501930","https://openalex.org/W2095884908","https://openalex.org/W1966246817"],"abstract_inverted_index":{"The":[0,22,71,92,198],"stepwise":[1,23],"binding":[2,72],"energies":[3,73],"(DeltaHdegree(n-1,n))":[4],"of":[5,55,94,150,193,212,219],"1-8":[6],"water":[7,90],"molecules":[8],"to":[9,67,171,236],"benzene(.+)":[10,50],"[Bz(.+)(H2O)n]":[11],"were":[12],"determined":[13],"by":[14,225],"equilibrium":[15],"measurements":[16],"using":[17],"an":[18,68],"ion":[19,51],"mobility":[20],"cell.":[21],"hydration":[24],"energies,":[25],"DeltaHdegree(n-1,n),":[26],"are":[27,76],"nearly":[28],"constant":[29,200],"at":[30],"8.5":[31],"+/-":[32],"1":[33,221],"kcal":[34,222],"mol-1":[35],"from":[36],"n":[37,45,80,96,126,143],"=":[38,46,81,97,129,146,214],"1-6.":[39],"Calculations":[40],"show":[41],"that":[42,63,104,156],"in":[43,78,162,189,229],"the":[44,49,56,79,95,111,157,163,179,202,240],"1-4":[47],"clusters,":[48,85],"retains":[52],"over":[53],"90%":[54],"charge,":[57],"and":[58,74,83,175,191],"it":[59],"is":[60,100,121],"extremely":[61],"solvated,":[62],"is,":[64],"hydrogen":[65],"bonded":[66],"(H2O)n":[69],"cluster.":[70],"entropies":[75],"larger":[77],"7":[82],"8":[84],"suggesting":[86,103],"cyclic":[87],"or":[88,123,128,145,195,232],"cage-like":[89],"structures.":[91],"concentration":[93],"3":[98],"cluster":[99],"always":[101],"small,":[102],"deprotonation":[105,115,190,203],"depletes":[106],"this":[107],"ion,":[108],"consistent":[109],"with":[110,153],"thermochemistry":[112],"since":[113],"associative":[114],"Bz(.+)(H2O)(n-1)":[116],"+":[117,119,136],"H2O-->C6H5.":[118],"(H2O)nH+":[120],"thermoneutral":[122],"exothermic":[124,141],"for":[125,142,201,239],">":[127,144],"4.":[130],"Associative":[131],"intracluster":[132,172],"proton":[133,158,173,186],"transfer":[134],"Bz(.+)(H2O)(n+1)":[135],"H2O-->C6H5.(H2O)nH+":[137],"would":[138],"also":[139],"be":[140,237],"4,":[147],"but":[148],"lack":[149],"H/D":[151],"exchange":[152],"D2O":[154],"shows":[155,205],"remains":[159],"on":[160],"C6H6(.+)":[161],"observed":[164],"Bz(.+)(H2O)n":[165],"clusters.":[166],"This":[167],"suggests":[168],"a":[169,177,206,226],"barrier":[170],"transfer,":[174,187],"as":[176],"result,":[178],"[Bz(.+)(H2O)n]*":[180],"activated":[181],"complexes":[182],"either":[183],"undergo":[184],"dissociative":[185],"resulting":[188],"generation":[192],"(H2O)nH+,":[194],"become":[196],"stabilized.":[197],"rate":[199],"reaction":[204],"uniquely":[207],"large":[208],"negative":[209],"temperature":[210],"coefficient":[211],"K":[213],"cT(-67+/-4)":[215],"(or":[216],"activation":[217],"energy":[218],"-34+/-":[220],"mol-1),":[223],"caused":[224],"multibody":[227],"mechanism":[228],"which":[230],"five":[231],"more":[233],"components":[234],"need":[235],"assembled":[238],"reaction.":[241]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":5}],"updated_date":"2026-11-06T12:05:46.655746","created_date":"2016-06-24T00:00:00"}
