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Insight into the Origin of Pyrocatechol Inhibition on Oscillating Bray-Liebhafsky Reaction: Combined Experimental and Theoretical Study

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2020
acc_bcsj.20190296.pdf (1.099Mb)
Authors
Maksimović, Jelena P.
Tosović, Jelena
Pagnacco, Maja
Article (Accepted Version)
,
Chemical Society of Japan
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Abstract
The 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 inte...rmediates 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.

Keywords:
Oscillatory reaction / Pyrocatechol / Computational methods
Source:
Bulletin of the Chemical Society of Japan, 2020, 93, 5, 676-684
Publisher:
  • Chemical Society of Japan
Projects:
  • Dynamics of nonlinear physicochemical and biochemical systems with modeling and predicting of their behavior under nonequilibrium conditions (RS-172015)
  • Synthesis, modeling, physicochemical and biological properties of organic compounds and related metal complexes (RS-172016)
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200146 (University of Belgrade, Faculty of Physical Chemistry) (RS-200146)
Note:
  • This 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
  • The published version: https://cer.ihtm.bg.ac.rs/handle/123456789/3776

DOI: 10.1246/bcsj.20190296

ISSN: 0009-2673

WoS: 000532690000005

Scopus: 2-s2.0-85086148155
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URI
https://cer.ihtm.bg.ac.rs/handle/123456789/3853
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