0181715 - UFCH-W 20030149 RIV CZ eng J - Journal Article
Kučera, Jan - Nachtigall, Petr
Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models.
Collection of Czechoslovak Chemical Communications. Roč. 68, č. 10 (2003), s. 1848-1860. ISSN 0010-0765
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4040901
Keywords : heterogeneous catalysis * zeolite * ZSM-5
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.041, year: 2003

The interaction of pyrrol 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 pyrrol with the M+/zeolite is dominantly driven by the interaction of pyrrol -system with the alkali metal cation. Further stabilization is due to the formation of the hydrogen bond between NH and framework oxygen atom. A good agreement between calculated and experimental shift of the N-H stretching vibration upon the adsorption of pyrrol in M+/zeolite was found with the periodic QM-pot model. The performance of the cluster models for the description of pyrrol interaction with M+/zeolite is discussed. Reliable results can be obtained only when large cluster models are used for description of the zeolite framework.
Permanent Link: http://hdl.handle.net/11104/0078245