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Please use this identifier to cite or link to this item: https://dspace.ffh.bg.ac.rs/handle/123456789/1020
DC FieldValueLanguage
dc.contributor.authorMaksimović, Jelenaen_US
dc.contributor.authorTošovic, Jelenaen_US
dc.contributor.authorPagnacco, Maja C.en_US
dc.date.accessioned2022-12-16T17:25:13Z-
dc.date.available2022-12-16T17:25:13Z-
dc.date.issued2020-05-01-
dc.identifier.issn0009-2673en
dc.identifier.urihttps://dspace.ffh.bg.ac.rs/handle/123456789/1020-
dc.description.abstractThe pyrocatechol inhibitory effect on the oscillatory Bray- Liebhafsky (BL) reaction is reported. Obtained results are compared with those available in the literature (R. Cervellati et al, Helvetica Chimica Acta 2001) for Briggs-Rauscher (BR) reaction with pyrocatechol addition. The two orders of magnitude larger calibration curve slope obtained in BR in comparison to BL reaction, suggests that different reactions are responsible for inhibitory effects in these systems. The potential explanation of pyrocatechol behavior is given by employing the ultravioletvisible (UV/VIS) spectroscopy, density functional theory, and coupled cluster computational methods. The last two were employed for the first time to discover potential candidates among unstable chemical species HIO, HIO2, I2O, HOO·, HO·, IO·, IO2·, and I· of the BL (and BR) system for reaction with pyrocatechol. The calculated reaction rate constants for the hydrogen atom transfer reactions between pyrocatechol and free radical intermediates indicate the following order of reactivity: HO· > IO· > HOO· > IO2·. The same order of reactivity is also observed in the case of a thermodynamic investigation. In addition, kinetic insight indicates that the inhibitory behavior of pyrocatechol could not be explained with one particular chemical reaction in the BL (or in the BR) oscillatory system.en
dc.relation.ispartofBulletin of the Chemical Society of Japanen
dc.subjectComputational methodsen
dc.subjectOscillatory reactionen
dc.subjectPyrocatecholen
dc.titleInsight into the origin of pyrocatechol inhibition on oscillating bray-liebhafsky reaction: Combined experimental and theoretical studyen_US
dc.typeJournal Articleen_US
dc.identifier.doi10.1246/bcsj.20190296-
dc.identifier.scopus2-s2.0-85086148155-
dc.identifier.urlhttps://api.elsevier.com/content/abstract/scopus_id/85086148155-
dc.relation.firstpage676en
dc.relation.lastpage684en
dc.relation.issue5en
dc.relation.volume93en
item.fulltextNo Fulltext-
item.openairetypeJournal Article-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.grantfulltextnone-
item.cerifentitytypePublications-
crisitem.author.orcid0000-0001-7138-6666-
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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