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Statements

Subject Item
n2:RIV%2F61388955%3A_____%2F03%3A54030149%21RIV%2F2004%2FAV0%2FA54004%2FN
rdf:type
n7:Vysledek skos:Concept
dcterms: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.
dcterms: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.
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.
skos:notation
RIV/61388955:_____/03:54030149!RIV/2004/AV0/A54004/N
n4:strany
1848;1860
n4:aktivita
n13:P n13:Z
n4:aktivity
P(LN00A032), Z(AV0Z4040901)
n4:cisloPeriodika
10
n4:dodaniDat
n17:2004
n4:domaciTvurceVysledku
n8:7998562 n8:1747681
n4:druhVysledku
n10:J
n4:duvernostUdaju
n15:S
n4:entitaPredkladatele
n16:predkladatel
n4:idSjednocenehoVysledku
630837
n4:idVysledku
RIV/61388955:_____/03:54030149
n4:jazykVysledku
n11:eng
n4:klicovaSlova
heterogeneous catalysis; zeolite; ZSM-5
n4:klicoveSlovo
n5:ZSM-5 n5:zeolite n5:heterogeneous%20catalysis
n4:kodStatuVydavatele
CZ - Česká republika
n4:kontrolniKodProRIV
[F86883AF01C1]
n4:nazevZdroje
Collection of Czechoslovak Chemical Communications
n4:obor
n9:CF
n4:pocetDomacichTvurcuVysledku
2
n4:pocetTvurcuVysledku
2
n4:pocetUcastnikuAkce
0
n4:pocetZahranicnichUcastnikuAkce
0
n4:projekt
n12:LN00A032
n4:rokUplatneniVysledku
n17:2003
n4:svazekPeriodika
68
n4:tvurceVysledku
Kučera, Jan Nachtigall, Petr
n4:zamer
n18:AV0Z4040901
s:issn
0010-0765
s:numberOfPages
13