{"id":"https://openalex.org/W1995118152","doi":"https://doi.org/10.1021/jp021666d","title":"Double-Proton Transfer in the Formamidine\u2212Formamide Dimer. Post-Hartree\u2212Fock Gas-Phase and Aqueous Solution Study","display_name":"Double-Proton Transfer in the Formamidine\u2212Formamide Dimer. Post-Hartree\u2212Fock Gas-Phase and Aqueous Solution Study","publication_year":2002,"publication_date":"2002-11-22","ids":{"openalex":"https://openalex.org/W1995118152","doi":"https://doi.org/10.1021/jp021666d","mag":"1995118152"},"language":"en","primary_location":{"id":"doi:10.1021/jp021666d","doi":"https://doi.org/10.1021/jp021666d","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp021666d","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","is_traditional":true,"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/A5111622964","display_name":"Yevgeniy Podolyan","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I61937129","display_name":"Jackson State University","ror":"https://ror.org/01ecnnp60","country_code":"US","type":"education","lineage":["https://openalex.org/I4210141039","https://openalex.org/I61937129"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yevgeniy Podolyan","raw_affiliation_strings":["The Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, 1400 J. R. Lynch Street, Jackson, Mississippi 39217-0510"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"The Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, 1400 J. R. Lynch Street, Jackson, Mississippi 39217-0510","institution_ids":["https://openalex.org/I61937129"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100782056","display_name":"Leonid Gorb","orcid":"https://orcid.org/0000-0001-7932-9105","observed_orcids":["https://orcid.org/0000-0001-7932-9105"]},"institutions":[{"id":"https://openalex.org/I61937129","display_name":"Jackson State University","ror":"https://ror.org/01ecnnp60","country_code":"US","type":"education","lineage":["https://openalex.org/I4210141039","https://openalex.org/I61937129"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Leonid Gorb","raw_affiliation_strings":["The Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, 1400 J. R. Lynch Street, Jackson, Mississippi 39217-0510"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"The Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, 1400 J. R. Lynch Street, Jackson, Mississippi 39217-0510","institution_ids":["https://openalex.org/I61937129"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5026733952","display_name":"Jerzy Leszczy\u0144ski","orcid":"https://orcid.org/0000-0001-5290-6136","observed_orcids":["https://orcid.org/0000-0001-5290-6136"]},"institutions":[{"id":"https://openalex.org/I61937129","display_name":"Jackson State University","ror":"https://ror.org/01ecnnp60","country_code":"US","type":"education","lineage":["https://openalex.org/I4210141039","https://openalex.org/I61937129"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jerzy Leszczynski","raw_affiliation_strings":["The Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, 1400 J. R. Lynch Street, Jackson, Mississippi 39217-0510"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"The Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, 1400 J. R. Lynch Street, Jackson, Mississippi 39217-0510","institution_ids":["https://openalex.org/I61937129"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I61937129"],"apc_list":null,"apc_paid":null,"fwci":3.2815,"has_fulltext":false,"cited_by_count":52,"citation_normalized_percentile":{"value":0.91912358,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":87,"max":97},"biblio":{"volume":"106","issue":"50","first_page":"12103","last_page":"12109"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12191","display_name":"Physical Organic Chemistry and Reaction Kinetics","score":0.3752000033855438,"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":"Physical Organic Chemistry and Reaction Kinetics","score":0.3752000033855438,"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":0.1956000030040741,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.1340000033378601,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/double-proton-transfer","display_name":"double proton transfer","score":0.8939999938011169},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.8830000162124634},{"id":"https://openalex.org/keywords/adenine-thymine-base-pair","display_name":"adenine-thymine base pair","score":0.8759999871253967},{"id":"https://openalex.org/keywords/concerted-mechanism","display_name":"concerted mechanism","score":0.4690000116825104},{"id":"https://openalex.org/keywords/zwitterionic-structure","display_name":"zwitterionic structure","score":0.6859999895095825},{"id":"https://openalex.org/keywords/solvent-effects","display_name":"solvent effects","score":0.4909999966621399},{"id":"https://openalex.org/keywords/aqueous-solutions","display_name":"aqueous solutions","score":0.8289999961853027},{"id":"https://openalex.org/keywords/gas-phase-reaction-mechanism","display_name":"gas-phase reaction mechanism","score":0.6069999933242798},{"id":"https://openalex.org/keywords/transition-state","display_name":"transition state","score":0.6859999895095825}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7526620626449585},{"id":"https://openalex.org/C2779546866","wikidata":"https://www.wikidata.org/wiki/Q531306","display_name":"Dimer","level":2,"score":0.5894112586975098},{"id":"https://openalex.org/C113630233","wikidata":"https://www.wikidata.org/wiki/Q7879841","display_name":"Hartree\u2013Fock method","level":2,"score":0.5752133727073669},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5343429446220398},{"id":"https://openalex.org/C2778270854","wikidata":"https://www.wikidata.org/wiki/Q283917","display_name":"Formamide","level":2,"score":0.523535966873169},{"id":"https://openalex.org/C2776712067","wikidata":"https://www.wikidata.org/wiki/Q3707738","display_name":"Water dimer","level":4,"score":0.5195662975311279},{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.5115812420845032},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5087679028511047},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.48768866062164307},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4626650810241699},{"id":"https://openalex.org/C2776403692","wikidata":"https://www.wikidata.org/wiki/Q898416","display_name":"Trimer","level":3,"score":0.45302459597587585},{"id":"https://openalex.org/C109663097","wikidata":"https://www.wikidata.org/wiki/Q182453","display_name":"Adiabatic process","level":2,"score":0.4159683883190155},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3692702054977417},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.35026055574417114},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.33149731159210205},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.25678592920303345},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.12149885296821594},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.12065669894218445},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07634040713310242}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/jp021666d","doi":"https://doi.org/10.1021/jp021666d","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp021666d","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":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W1576751465","https://openalex.org/W1674235549","https://openalex.org/W1966325142","https://openalex.org/W1967482965","https://openalex.org/W1973875636","https://openalex.org/W1976521756","https://openalex.org/W1984211402","https://openalex.org/W1986429452","https://openalex.org/W1986811163","https://openalex.org/W1990516886","https://openalex.org/W1991272815","https://openalex.org/W1994047985","https://openalex.org/W1999717873","https://openalex.org/W2005378410","https://openalex.org/W2006098916","https://openalex.org/W2008379660","https://openalex.org/W2013032090","https://openalex.org/W2019946007","https://openalex.org/W2020909889","https://openalex.org/W2024255638","https://openalex.org/W2026140607","https://openalex.org/W2029867653","https://openalex.org/W2035311056","https://openalex.org/W2058538010","https://openalex.org/W2063350561","https://openalex.org/W2064711509","https://openalex.org/W2067506404","https://openalex.org/W2080399895","https://openalex.org/W2085234928","https://openalex.org/W2092697386","https://openalex.org/W2095474273","https://openalex.org/W2129579634","https://openalex.org/W2139763244","https://openalex.org/W2141839390","https://openalex.org/W2148249851","https://openalex.org/W2148941593","https://openalex.org/W2157088023","https://openalex.org/W2162330513","https://openalex.org/W2333815014","https://openalex.org/W2983722198"],"related_works":["https://openalex.org/W1973875636","https://openalex.org/W2071514537","https://openalex.org/W2060806607","https://openalex.org/W2157088023","https://openalex.org/W1990778284","https://openalex.org/W1998551243","https://openalex.org/W2084315600","https://openalex.org/W2082624243","https://openalex.org/W903430383","https://openalex.org/W2121397986"],"abstract_inverted_index":{"The":[0,35,90,112],"mechanism":[1],"of":[2,30,37,74,88,100,114,134],"the":[3,7,12,16,21,48,63,75,85,98,105,115,119,132,135,142,149,153],"double-proton":[4,101,121],"transfer":[5,102,122],"in":[6,20,103,148],"formamide\u2212formamidine":[8],"dimer,":[9],"which":[10],"is":[11],"simplest":[13],"model":[14],"resembling":[15],"hydrogen":[17],"bonding":[18],"pattern":[19],"adenine\u2212thymine":[22],"base":[23],"pair,":[24],"has":[25],"been":[26,95],"studied":[27],"by":[28,138],"means":[29],"ab":[31],"initio":[32],"post-Hartree\u2212Fock":[33],"calculations.":[34],"optimizations":[36,73],"all":[38],"local":[39,146],"minima":[40],"and":[41,51,62,108,126],"transition":[42],"states":[43],"were":[44,82],"performed":[45,83],"for":[46,97],"both":[47,104],"gas":[49,106],"phase":[50,107],"water":[52,80,150],"solution":[53,151],"using":[54,68],"density":[55],"functional":[56],"theory":[57],"(B3LYP),":[58],"second-order":[59],"M\u00f8ller\u2212Plesset":[60],"theory,":[61],"quadratic":[64],"configuration":[65],"interaction":[66],"method":[67],"various":[69],"basis":[70],"sets.":[71],"Additional":[72],"structures":[76],"with":[77],"explicitly":[78],"included":[79],"molecules":[81],"at":[84],"B3LYP":[86],"level":[87],"theory.":[89],"two-dimensional":[91],"adiabatic":[92],"surfaces":[93],"have":[94],"calculated":[96],"process":[99],"a":[109,124,139,145,157],"polar":[110,140],"surrounding.":[111],"results":[113],"calculations":[116],"indicate":[117],"that":[118],"gas-phase":[120],"possesses":[123],"concerted":[125],"asynchronous":[127],"mechanism.":[128,159],"However,":[129],"due":[130],"to":[131],"stabilization":[133],"zwitterionic":[136],"structure":[137],"medium,":[141],"latter":[143],"becomes":[144],"minimum":[147],"where":[152],"reaction":[154],"proceeds":[155],"through":[156],"stepwise":[158]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":3}],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2016-06-24T00:00:00"}