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

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Title:Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models
Creators:
Kučera, Jan
Nachtigall, Petr
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 68, 10, pp. 1848-1860
Uncontrolled Keywords:IR, Cluster models, Heterogeneous catalysis, Core-shell model potential, Zeolite, N-H stretching vibrations, QM-pot, DFT, Probe molecule, ZSM-5, Pyrrole, B3-LYP, Quantum chemistry, Alkali ions

Abstract

The interaction of pyrrole 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 pyrrole with the M<sup>+</sup>/zeolite is dominantly driven by the interaction of pyrrole π-system with the alkali metal cation. Further stabilization is due to the formation of the hydrogen bonds between NH and framework oxygen atoms. A good agreement between calculated and experimental shift of the N-H stretching vibration upon the adsorption of pyrrole in M<sup>+</sup>/zeolite was found with the periodic QM-pot model. The performance of the cluster models for the description of pyrrole interaction with M<sup>+</sup>/zeolite is discussed. Reliable results can be obtained only when large cluster models are used for description of the zeolite framework. <p>

Title:Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models
Creators:
Kučera, Jan
Nachtigall, Petr
Uncontrolled Keywords:IR, Cluster models, Heterogeneous catalysis, Core-shell model potential, Zeolite, N-H stretching vibrations, QM-pot, DFT, Probe molecule, ZSM-5, Pyrrole, B3-LYP, Quantum chemistry, Alkali ions
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:68
Number:10
Page Range:pp. 1848-1860
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20031848UNSPECIFIED
ID Code:2156
Item Type:Article
Deposited On:06 Feb 2009 17:16
Last Modified:06 Feb 2009 16:16

Citation

Kučera, Jan; Nachtigall, Petr (2003) Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models. Collection of Czechoslovak Chemical Communications, 68 (10). pp. 1848-1860. ISSN 0010-0765

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