Reaction enthalpies of Osingle bondH bonds splitting-off in flavonoids: The role of non-polar and polar solvent
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F14%3A00435105" target="_blank" >RIV/61388955:_____/14:00435105 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.comptc.2014.10.020" target="_blank" >http://dx.doi.org/10.1016/j.comptc.2014.10.020</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.comptc.2014.10.020" target="_blank" >10.1016/j.comptc.2014.10.020</a>
Alternative languages
Result language
angličtina
Original language name
Reaction enthalpies of Osingle bondH bonds splitting-off in flavonoids: The role of non-polar and polar solvent
Original language description
Flavonoids play important role in the scavenging of free radicals in biological systems. As the phenolic chain-breaking antioxidants they can act via three distinct mechanisms, namely hydrogen atom transfer (HAT), Single Electron Transfer?Proton Transfer(SET?PT) and Sequential Proton-Loss Electron-Transfer (SPLET). Therefore, it is inevitable to study the corresponding reaction enthalpies in solution-phase. For 10 naturally occurring flavonoids: apigenin, luteolin, fisetin, kaempferol, quercetin, epicatechin, taxifolin, tricetin, tricin and cyanidin, Osingle bondH bond dissociation enthalpies, ionization potentials, proton dissociation enthalpies, proton affinities and electron transfer enthalpies were investigated using IEF-PCM B3LYP/6-311++G** method in benzene and water in order to: (i) identify the thermodynamically preferred mechanism and OH group in the two solvents and (ii) describe the solvent effect on the homolytic and heterolytic cleavage of OH groups in studied flavonoids.
Czech name
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Czech description
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Classification
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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Result continuities
Project
<a href="/en/project/GA14-14082S" target="_blank" >GA14-14082S: Molecular dynamics of essential building blocks of biomolecules: experiments in molecular beams and theory.</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computational and Theoretical Chemistry
ISSN
2210-271X
e-ISSN
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Volume of the periodical
1050
Issue of the periodical within the volume
DEC 2014
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
8
Pages from-to
31-38
UT code for WoS article
000347128500005
EID of the result in the Scopus database
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