The interaction of pyrrole with the alkali metal exchanged zeolites was investigated using cluster models of various sizes and with a hybrid quantum mechanics/interatomic potential function model (QM-pot). The interaction of pyrrole with the M+/zeolite is dominantly driven by the interaction of pyrrole π-system with the alkali metal cation. Further stabilization is due to the formation of the hydrogen bonds between NH and framework oxygen atoms. A good agreement between calculated and experimental shift of the N-H stretching vibration upon the adsorption of pyrrole in M+/zeolite was found with the periodic QM-pot model. The performance of the cluster models for the description of pyrrole interaction with M+/zeolite is discussed. Reliable results can be obtained only when large cluster models are used for description of the zeolite framework.
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Kučera et al. (2003) studied this question.
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