Pyrrole as a Probe Molecule for Characterization of Alkali-Metal-Exchanged ZSM-5: A Combination of a Theoretical and Experimental Study
Centre of Complex Molecular Systems and Biomolecules, J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague
The pyrrole interaction with alkali metal ions in ZSM-5 was investigated by IR spectroscopy. The interpretation of the IR spectra at low pyrrole coverages is offered based on the theoretical investigation of this system by the QM-pot method. Two peaks corresponding to N-H stretching vibrations observed experimentally (~90 and ~200 cm-1, red-shifted compared with gaseous pyrrole) are due to the formation of H-bonds between the pyrrole N-H and framework oxygen atoms of Si-O-Si and Si-O-Al sequences. A very good agreement between experimental and theoretical results was achieved.
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