Publikace detail

Calculation of CO Stretching Frequencies in Transition Metal Ions Exchanged Zeolites

Autoři: Šilhan Martin | Bludský Ota | Nachtigallová Dana | Bulánek Roman | Nachtigall Petr

Rok: 2003

Druh publikace: ostatní - přednáška nebo poster

Název zdroje: 10th International Conference on the Applications of Density Function Theory in Chemistry and Physics, Book of Abstracts

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Jazyk	Název	Abstrakt	Klíčová slova
cze			xxx
eng	Calculation of CO Stretching Frequencies in Transition Metal Ions Exchanged Zeolites	A new computational approach of calculation of stretching frequencies of CO in intrazeolitic carbonyl species was developed. We applied a scaling method based on the linear correlation between the CO bondlength and the CO stretching frequency to the CO molecules adsorbed on the Cu?MFI zeolite. On the base of this new description of Cu+-zeolitic system was found out that all Cu+ sites 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 very good correlation to experimental data. The Cu+ sites on the wall of the zig-zag channel show slightly higher frequencies (2167-2170 cm-1). These computational results are only slightly shifted to higher frequencies (ca 5 cm-1) in regard of the experimental data.	Cu+sites, zeolites, Co molecules

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