Open Access
Journal of Molecular Liquids, volume 333, pages 115810
Superoxide radical scavenging by sodium 4,5-dihydroxybenzene-1,3-disulfonate dissolved in water: Experimental and quantum chemical studies
Publication type: Journal Article
Publication date: 2021-07-01
Journal:
Journal of Molecular Liquids
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 6
ISSN: 01677322, 18733166
Materials Chemistry
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
Spectroscopy
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Abstract
Abstract Tiron (sodium 4,5-dihydroxybenzene-1,3-disulfonate) is often used as a probe for detection of superoxide radicals. In this work, we have studied the interaction of Tiron with superoxide radicals dissolved in water solutions. The density functional theory (DFT) method was used for scrutinizing electron and energy characteristics of Tiron radicals in the systems modeling freshwater and salt water. In water solution at neutral pH, deprotonated form of superoxide radical, O2•-, dominates over the protonated form HO2•. Fully reduced (TH2) and fully oxidized (T) species of Tiron react with superoxide radicals, leading to the formation of the Tiron semiquinone radical. DFT calculations show that the reactions of O2•- with TH2 and T in water solution will advance if these reactions are catalyzed by hydronium ions: TH2 + O2•- + H3O+ → TH• + H2O2 + H2O and T + O2•- + H3O+ → TH• + O2 + H2O. Electron paramagnetic resonance (EPR) and DFT data show that Tiron radicals dissolved in water solution with neutral pH exist predominantly in deprotonated state T•-. The constants of the hyperfine coupling between an unpaired electron and the hydrogen atoms of deprotonated radicals T•-, computed for freshwater and seawater solutions, are in a fairly good agreement with experimental constants derived from the EPR spectra of Tiron radicals.
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- We do not take into account publications that without a DOI.
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Liubimovskii S. O. et al. Superoxide radical scavenging by sodium 4,5-dihydroxybenzene-1,3-disulfonate dissolved in water: Experimental and quantum chemical studies // Journal of Molecular Liquids. 2021. Vol. 333. p. 115810.
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Liubimovskii S. O., Ustynyuk L. Y., Tikhonov A. N. Superoxide radical scavenging by sodium 4,5-dihydroxybenzene-1,3-disulfonate dissolved in water: Experimental and quantum chemical studies // Journal of Molecular Liquids. 2021. Vol. 333. p. 115810.
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TY - JOUR
DO - 10.1016/j.molliq.2021.115810
UR - https://doi.org/10.1016%2Fj.molliq.2021.115810
TI - Superoxide radical scavenging by sodium 4,5-dihydroxybenzene-1,3-disulfonate dissolved in water: Experimental and quantum chemical studies
T2 - Journal of Molecular Liquids
AU - Liubimovskii, Sergei O
AU - Ustynyuk, Leila Yu.
AU - Tikhonov, Alexander N.
PY - 2021
DA - 2021/07/01 00:00:00
PB - Elsevier
SP - 115810
VL - 333
SN - 0167-7322
SN - 1873-3166
ER -
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@article{2021_Liubimovskii,
author = {Sergei O Liubimovskii and Leila Yu. Ustynyuk and Alexander N. Tikhonov},
title = {Superoxide radical scavenging by sodium 4,5-dihydroxybenzene-1,3-disulfonate dissolved in water: Experimental and quantum chemical studies},
journal = {Journal of Molecular Liquids},
year = {2021},
volume = {333},
publisher = {Elsevier},
month = {jul},
url = {https://doi.org/10.1016%2Fj.molliq.2021.115810},
pages = {115810},
doi = {10.1016/j.molliq.2021.115810}
}
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