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dc.creatorMaksimović, Jelena P.
dc.creatorTosović, Jelena
dc.creatorPagnacco, Maja
dc.date.accessioned2020-11-25T13:53:20Z
dc.date.available2020-03-12
dc.date.issued2020
dc.identifier.issn0009-2673
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/3853
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 ultraviolet-visible (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.language.isoensr
dc.publisherChemical Society of Japansr
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172015/RS//sr
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172016/RS//sr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200146/RS//sr
dc.rightsembargoedAccesssr
dc.sourceBulletin of the Chemical Society of Japansr
dc.subjectOscillatory reactionsr
dc.subjectPyrocatecholsr
dc.subjectComputational methodssr
dc.titleInsight into the Origin of Pyrocatechol Inhibition on Oscillating Bray-Liebhafsky Reaction: Combined Experimental and Theoretical Studyen
dc.typearticlesr
dc.rights.licenseARRsr
dcterms.abstractПагнаццо, Маја; Максимовић, Јелена П.; Тосовић, Јелена;
dc.rights.holderChemical Society of Japansr
dc.citation.volume93
dc.citation.issue5
dc.citation.spage676
dc.citation.epage684
dc.citation.rankM21~
dc.description.otherThis is the peer-reviewed version of the manuscript: Jelena P. Maksimović , Jelena Tošović , Maja C. Pagnacco, Bulletin of the Chemical Society of Japan, 2020, 93, 5, 676-684, doi: [https://doi.org/10.1246/bcsj.20190296]
dc.description.otherThe published version: [https://cer.ihtm.bg.ac.rs/handle/123456789/3776]
dc.identifier.doi10.1246/bcsj.20190296
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs/bitstream/id/17956/acc_bcsj.20190296.pdf
dc.identifier.scopus2-s2.0-85086148155
dc.identifier.wos000532690000005
dc.type.versionacceptedVersionsr


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