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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Computational and Theoretical Chemistry

ISSN

2210-271X

e-ISSN

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Svazek periodika

1038

Číslo periodika v rámci svazku

JUN 2014

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

26-32

Kód UT WoS článku

000337883100004

EID výsledku v databázi Scopus

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