"Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models."@en . . "1848;1860" . "0010-0765" . "10" . . . . "heterogeneous catalysis; zeolite; ZSM-5"@en . "P(LN00A032), Z(AV0Z4040901)" . "0"^^ . . "2"^^ . "0"^^ . "RIV/61388955:_____/03:54030149" . "CZ - \u010Cesk\u00E1 republika" . "2"^^ . . . "[F86883AF01C1]" . . . "630837" . "Ku\u010Dera, Jan" . . . . "Nachtigall, Petr" . "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." . "Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models." . . "RIV/61388955:_____/03:54030149!RIV/2004/AV0/A54004/N" . "Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models." . "13"^^ . "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."@en . . . "Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models."@en . "Collection of Czechoslovak Chemical Communications" . "68" . . . .