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Please use this identifier to cite or link to this item: https://dspace.ffh.bg.ac.rs/handle/123456789/320
DC FieldValueLanguage
dc.contributor.authorMilovanović, Branislaven_US
dc.contributor.authorEtinski, Mihajloen_US
dc.contributor.authorPetković, Milenaen_US
dc.date.accessioned2022-12-13T18:46:41Z-
dc.date.available2022-12-13T18:46:41Z-
dc.date.issued2019-01-01-
dc.identifier.issn0352-5139en
dc.identifier.urihttps://dspace.ffh.bg.ac.rs/handle/123456789/320-
dc.description.abstractHydrogen transfer from hydroquinone to the methoxy radical was studied using the density functional theory. The energy decomposition technique, interacting quantum atoms, was employed for a detailed investigation of the changes that the bonds of interest go through along the minimum energy path in the vicinity of the transition state. The whole system was divided either into two or three fragments. The two-fragment analysis enabled investigation of the bond that is formed or the one that is cleaved by defining the fragments as reactants and as products, respectively. The three-fragment analysis (the fragments being semiquinone, hydrogen atom and methoxy radical) was used for the simultaneous analysis of the two phenomena, bond cleavage and bond formation. Additionally, it enabled the interaction between the particle that donates the hydrogen atom and the one that accepts it to be investigated. This interaction is characterized by attractive non-classical and repulsive classical interactions. It was demonstrated that the transferring hydrogen atom undergoes the most pronounced energy changes and gives the largest contribution to the deformation energy.en
dc.relation.ispartofJournal of the Serbian Chemical Societyen
dc.subjectAntioxidantsen
dc.subjectDensity functional theoryen
dc.subjectInteracting quantum atomsen
dc.subjectPolyphenolsen
dc.subjectRadicalsen
dc.titleHydrogen transfer reaction: Bond formation and bond cleavage through the eyes of interacting quantum atomsen_US
dc.typeArticleen_US
dc.identifier.doi10.2298/JSC190226034M-
dc.identifier.scopus2-s2.0-85071724878-
dc.identifier.urlhttps://api.elsevier.com/content/abstract/scopus_id/85071724878-
dc.relation.firstpage891en
dc.relation.lastpage900en
dc.relation.issue8en
dc.relation.volume84en
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextNo Fulltext-
item.openairetypeArticle-
item.cerifentitytypePublications-
item.grantfulltextnone-
crisitem.author.orcid0000-0001-7106-9353-
crisitem.author.orcid0000-0003-0342-7045-
crisitem.author.orcid0000-0001-6180-1854-
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University of Belgrade
Faculty of Physical Chemistry
Studentski trg 12-16
11158 Belgrade 118
PAC 105305
SERBIA
University of Belgrade Faculty of Physical Chemistry