Investigation of oxidation attack sites in sterols: Thermodynamics of hydrogen atom transfer

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F14%3A00427920" target="_blank" >RIV/61388955:_____/14:00427920 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.comptc.2014.04.008" target="_blank" >http://dx.doi.org/10.1016/j.comptc.2014.04.008</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.comptc.2014.04.008" target="_blank" >10.1016/j.comptc.2014.04.008</a>

Result language
angličtina
Original language name
Investigation of oxidation attack sites in sterols: Thermodynamics of hydrogen atom transfer
Original language description
B3LYP study of 7 naturally occurring sterols was carried out in terms of Osingle bondH and Csingle bondH bond dissociation enthalpies (BDE) to identify thermodynamically favored oxidation attack site. In all compounds, Osingle bondH BDEs are significantly higher than Csingle bondH BDEs. Found results showed that sterol nuclei are more susceptible to the oxidation than side chains. Lowest BDE values were found for the C14single bondH bond in the majority of molecules with C14 atom in the ?-position to aCdouble bond; length as m-dashC double bond. C5double bond; length as m-dashC6single bondC7double bond; length as m-dashC8 alternating double bonds cause further drop in C14single bondH BDE. Because the nuclei are responsible for the reported oxidation instability of sterols, 15 various steroid nuclei were also investigated.
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
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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