Kvantově chemická studie hydroxylace alkanů pomocí kyseliny fluorné

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F08%3A00315343" target="_blank" >RIV/61388963:_____/08:00315343 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388955:_____/08:00315343

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Quantum chemical study of hydroxylation of alkanes by hypofluorous acid

Popis výsledku v původním jazyce

The experimentally observed hydroxylation of alkanes by hypofluorous acid (one of Rozen's oxidation reactions) was investigated using the methods of quantum chemistry. It was shown that the high efficiency of the reaction may be explained by self-catalysis. The oxidizing HOF molecule transfers the oxygen atom to a substrate, which is accompanied by the HF formation, while the second hypofluorous acid molecule stabilizes the oxidizing HOF molecule by a hydrogen bond. The hydroxylation barriers were foundto decrease with increased coordination of the oxidized carbon atom by methyl groups, in agreement with the experiment. In the gas phase, the calculated DFT/B3LYP reaction barriers amount to 22.5, 14.5, 9.0, and 6.4 kcal/mol for oxidation of methane, ethane, central carbon atoms of propane, and 2-methylpropane, respectively; for a terminal C-H propane bond, a barrier was enumerated to 13.9 kcal/mol.

Název v anglickém jazyce

Quantum chemical study of hydroxylation of alkanes by hypofluorous acid

Popis výsledku anglicky

The experimentally observed hydroxylation of alkanes by hypofluorous acid (one of Rozen's oxidation reactions) was investigated using the methods of quantum chemistry. It was shown that the high efficiency of the reaction may be explained by self-catalysis. The oxidizing HOF molecule transfers the oxygen atom to a substrate, which is accompanied by the HF formation, while the second hypofluorous acid molecule stabilizes the oxidizing HOF molecule by a hydrogen bond. The hydroxylation barriers were foundto decrease with increased coordination of the oxidized carbon atom by methyl groups, in agreement with the experiment. In the gas phase, the calculated DFT/B3LYP reaction barriers amount to 22.5, 14.5, 9.0, and 6.4 kcal/mol for oxidation of methane, ethane, central carbon atoms of propane, and 2-methylpropane, respectively; for a terminal C-H propane bond, a barrier was enumerated to 13.9 kcal/mol.

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

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2008

Kód důvěrnosti údajů

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

Název periodika

Polish Journal of Chemistry

ISSN

0137-5083

e-ISSN

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Svazek periodika

82

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

PL - Polská republika

Počet stran výsledku

11

Strana od-do

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Kód UT WoS článku

000254774900002

EID výsledku v databázi Scopus

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