Copper hydroxide catalysts for selective oxidation: Quantum chemical study of active sitesстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The Cluster models of the copper hydroxide structure were constructed to investigate the oxidation of organic substrates containing unsaturated C-C bonds in the Cu(OH)2/H2O2 catalytic system. The B3LYP density functional calculations of the activation barriers for ethylene epoxidation by the mono- and binuclear CuII hydroperoxo complexes corroborated the possibility of non-radical oxygen transfer from the terminal CuOOH hydroperoxo group. The activation barriers presented are relatively high compared to the barriers in the range of 12-15 kcal/mol calculated at the same computational level for TiIV hydroperoxo intermediates and Re VII bisperoxo complexes.