1317-39-1, Name is Copper(I) oxide, belongs to copper-catalyst compound, is a common compound. category: copper-catalystIn an article, once mentioned the new application about 1317-39-1.
DFT calculations of Cun Om0 / + clusters: Evidence for Cu2O building blocks
The structures of Cun Om+ / 0 and Cun Om Hl+ / 0 clusters are obtained by DFT calculations. Clusters with even and odd number of copper atoms can be, respectively represented as (Cu2 O)n+ and [(Cu2O)nCu]+. The latter are highly symmetrical and show positive charge uniformly distributed on the Cu atoms, whereas in the former, one of the Cu2O subunits exhibits a higher positive charge. It is found that the divalent oxygen of Cu2O is the reactive site involved in cluster growing. The structures of Cun Om H2+ / 0 and Cu2nOnH+/0, correspond, respectively to hydrated and hydrogenated clusters.
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Reference£º
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”