On the radical scavenging activity of isoflavones: thermodynamics of O?H bond cleavage

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F13%3A00393166" target="_blank" >RIV/61388955:_____/13:00393166 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c3cp00095h" target="_blank" >http://dx.doi.org/10.1039/c3cp00095h</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c3cp00095h" target="_blank" >10.1039/c3cp00095h</a>

Result language
angličtina
Original language name
On the radical scavenging activity of isoflavones: thermodynamics of O?H bond cleavage
Original language description
We have performed Density Functional Theory B3LYP/6-311++G** calculations of reaction enthalpies of antioxidant action mechanisms for nine isoflavones. O?H bond dissociation enthalpies, ionization potentials, proton dissociation enthalpies, proton affinities and electron transfer enthalpies related to Hydrogen Atom Transfer (HAT), Single Electron Transfer-Proton Transfer (SET-PT) and Sequential Proton-Loss Electron-Transfer (SPLET) mechanisms were investigated in gas- and solution-phases. Studies on theradical scavenging ability of isoflavones, contrary to various flavonoids, are still scarce. Thus, understanding of its thermodynamics can be considered beneficial. The selection of isoflavones (daidzein, formononetin, genistein, biochanin A, prunetin,6-hydroxydaidzein, glycitein, orobol and santal) enables us to evaluate the effects of various structural features, such as the presence of methoxy (4-OMe, 6-OMe, 7-OMe) and hydroxy (3-OH, 5-OH, 6-OH) groups, on studied reaction enthalpie
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/GA203%2F09%2F0422" target="_blank" >GA203/09/0422: Study of photochemical processes in free nanoparticles of atmospheric and biophysical relevance</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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