About: Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models.

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About: Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models. Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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)
Title	Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models. Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models. (en)
skos:prefLabel	Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models. Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models. (en)
skos:notation	RIV/61388955:_____/03:54030149!RIV/2004/AV0/A54004/N
http://linked.open.../vavai/riv/strany	1848;1860
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LN00A032), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika	10
http://linked.open...vai/riv/dodaniDat	2004
http://linked.open...aciTvurceVysledku	Kučera, Jan Nachtigall, Petr
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	630837
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/03:54030149
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	heterogeneous catalysis; zeolite; ZSM-5 (en)
http://linked.open.../riv/klicoveSlovo	heterogeneous catalysis zeolite ZSM-5
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[F86883AF01C1]
http://linked.open...i/riv/nazevZdroje	Collection of Czechoslovak Chemical Communications
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	Structure and dynamics of complex molecular systems and biomolecules
http://linked.open...UplatneniVysledku	2003
http://linked.open...v/svazekPeriodika	68
http://linked.open...iv/tvurceVysledku	Kučera, Jan Nachtigall, Petr
http://linked.open...n/vavai/riv/zamer	Objasňování zákonitostí vztahů struktury a vlastností - zejména dynamiky a chemické reaktivity - látek a molekulárních systémů
issn	0010-0765
number of pages	13 (xsd:int)

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