Theoretical studies on the reaction mechanism of oxidation of primary alcohols by Zn/Cu(II)-phenoxyl radical catalyst
Data(s) |
2009
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Resumo |
The catalytic mechanism for the oxidation of primary alcohols catalyzed by the two functional models of galactose oxidase (GOase), M-II L (M = Cu, Zn; L = N,N'-bis(3,5-di-tert-butyl-2-hydroxyphenyl)1-2-diiminoquinone)), has been studied by use of the density functional method B3LYP The catalytic cycle of Cu- and Zn-catalysts consists of two parts, namely, substrate oxidation (primary alcohol oxidation) and O-2 reduction (catalyst regeneration). The catalytic mechanisms have been studied for the two reaction pathways (route 1 and route 2). The calculations indicate that the hydrogen atom transfer within the substrate oxidation part is the rate-determining step for both catalysts, in agreement with the experimental observation. |
Identificador | |
Idioma(s) |
英语 |
Fonte |
Cheng L;Wang JP;Wang MY;Wu ZJ.Theoretical studies on the reaction mechanism of oxidation of primary alcohols by Zn/Cu(II)-phenoxyl radical catalyst,DALTON TRANSACTIONS,2009,(17):3286-3297 |
Palavras-Chave | #ENERGY CROSSING POINTS #MONONUCLEAR CU-II #GALACTOSE-OXIDASE #AEROBIC OXIDATION #ACTIVE-SITE #ELECTRONIC-STRUCTURE #2-STATE REACTIVITY #COPPER SITE #END-ON #COMPLEXES |
Tipo |
期刊论文 |