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Quantum chemical study of hydroxylation of alkanes by hypofluorous acid
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SYSNO ASEP 0315343 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Quantum chemical study of hydroxylation of alkanes by hypofluorous acid Překlad názvu Kvantově chemická studie hydroxylace alkanů pomocí kyseliny fluorné Tvůrce(i) Ončák, Milan (UFCH-W) ORCID, RID
Srnec, Martin (UOCHB-X) RID
Zahradník, Rudolf (UFCH-W)Zdroj.dok. Polish Journal of Chemistry - ISSN 0137-5083
Roč. 82, č. 4 (2008), s. 649-659Poč.str. 11 s. Jazyk dok. eng - angličtina Země vyd. PL - Polsko Klíč. slova electronic structure ; nonheme iron ; basis-set Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEZ AV0Z40400503 - UFCH-W (2005-2011) AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000254774900002 Anotace 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 found to 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. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2009
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