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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F03%3A54030149" target="_blank" >RIV/61388955:_____/03:54030149 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models.
Original language 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 isdominantly 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 beobtained only when large cluster models are used for description of the zeolite framework.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/LN00A032" target="_blank" >LN00A032: Structure and dynamics of complex molecular systems and biomolecules</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2003
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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