High-valent metal-oxo species attract considerable interest due to their catalytic role in oxygenation reactions as active intermediates. A synthetic route that has successfully applied in functional materials is the introduction of reactive species inside porous materials that mimic the nuclearity and reactivity of active sites of enzymatic analogues, such as the methane monooxigenase and non-heme enzymes. Metal-organic frameworks (MOFs) and zeolites are porous materials that can offer advantageous coordination environments for the formation of such highly reactive species. The electronic properties of the unique [Cu3O3]2- ring intermediate deposited on the mordenite zeolite, that was reported to catalyze the oxidation of methane to methanol, will be discussed. The multireference character of this single-site active site affect its catalytic behavior and thus, its electronic structure was examined by strongly-correlated methods.

Computational study of metal-oxo reactive species in porous media with strongly correlated methods

253rd National Meeting (2017)

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