Semiempirical Approach to the Fukui Function Analysis of Uric Acid under Different pH Conditions

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dc.authoridKatin, Konstantin/0000-0003-0225-5712
dc.authoridFlores-Moreno, Roberto/0000-0001-5060-1363
dc.authoridMaslov, Mikhail/0000-0001-8498-4817
dc.authoridKochaev, Aleksey/0000-0002-3521-5891
dc.contributor.authorFontanini, Roberto E.
dc.contributor.authorFlores-Moreno, Roberto
dc.contributor.authorZuniga-Gutierrez, Bernardo A.
dc.contributor.authorKaya, Savas
dc.contributor.authorKatin, Konstantin P.
dc.contributor.authorMaslov, Mikhail M.
dc.contributor.authorKochaev, Aleksey
dc.date.accessioned2024-10-26T18:09:32Z
dc.date.available2024-10-26T18:09:32Z
dc.date.issued2023
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractAnalytic Fukui functions calculated at a first-principles level are combined with experimental pK(a) values and the calculation of tautomerization energies to obtain the effective regioselectivity of uric acid toward electron-transfer reactions under different pH conditions. Second-order electron binding energies are also computed to determine which of the tautomers is more likely to participate in the electron transfer. A comparison of vertical and adiabatic proton detachment energies allows us to conclude that tautomerization is not mediating deprotonation and that two monoanionic species are of comparable relevance. The main difference between these monoanionic species is the ring that has been deprotonated. Both monoanionic species are produced from a single neutral tautomer and mainly produce a single dianionic tautomer. As a method for the analysis of systems affected by pH such as uric acid, we propose to plot condensed Fukui functions versus pH, allowing us to draw the effect of pH on the regioselectivity of electron transfer in a single image.
dc.description.sponsorshipMexican National Council for Humanities, Sciences and Technologies (CONAHCYT) [1029959]
dc.description.sponsorshipR.E.F. gratefully thanks the Mexican National Council for Humanities, Sciences and Technologies (CONAHCYT) for a scholarship under CVU number 1029959.
dc.identifier.doi10.1021/acs.jpca.3c04695
dc.identifier.endpage8237
dc.identifier.issn1089-5639
dc.identifier.issn1520-5215
dc.identifier.issue39
dc.identifier.pmid37751600
dc.identifier.scopus2-s2.0-85173567734
dc.identifier.scopusqualityQ2
dc.identifier.startpage8228
dc.identifier.urihttps://doi.org/10.1021/acs.jpca.3c04695
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30166
dc.identifier.volume127
dc.identifier.wosWOS:001072590700001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherAmer Chemical Soc
dc.relation.ispartofJournal of Physical Chemistry A
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.titleSemiempirical Approach to the Fukui Function Analysis of Uric Acid under Different pH Conditions
dc.typeArticle

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