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Calculation of Site-specific CO Stretching Frequensies for Copper Carbonyl with the Near Spectroscopic Accuracy: CO Interaction with Cu+/MFI
Authors: Bludský Ota | Šilhan Martin | Nachtigallová Dana | Bulánek Roman | Nachtigall Petr
Year: 2003
Type of publication: ostatní - přednáška nebo poster
Name of source: XXXV. Symposium on Catalysis
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Language Name Abstract Keywords
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eng Calculation of Site-specific CO Stretching Frequensies for Copper Carbonyl with the Near Spectroscopic Accuracy: CO Interaction with Cu+/MFI A scaling method base don the linear correlation between the CO bondlenght and the stretching frequency has been applied to the CO molecule adsorbed on the Cu exchanged MFI zeolite The effect of the Madelung potential on the CO stretching frequencies was found to be negligible. All Cu+ ions on the channel intersection and on the wall of the main channel are characterized by the CO stretching frequencies in the narrow range of 2159-2164 cm-1 in excelent agreement with the experimnetal data. Cu exchanged MFI zeolite, Co molecules