Physical nature of catalytic effects of Si→Al substitutions in ZMS-5 zeolite for propylene protonation reaction

The physical nature of the catalytic activity of Si→Al substitutions in ZMS-5 zeolite has been investigated for propylene protonation reaction using hybrid variation–perturbation decomposition of intermolecular interaction energy. The differential transition state stabilization energy is dominated b...

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Bibliographic Details
Published in:Chemical physics letters 2002-09, Vol.364 (1), p.133-138
Main Authors: Dziekoński, P, Sokalski, W.A, Szyja, B, Leszczynski, J
Format: Article
Language:English
Subjects:
Catalysis
Catalysts: preparations and properties
Chemistry
Exact sciences and technology
General and physical chemistry
Ion-exchange
Surface physical chemistry
Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
Zeolites: preparations and properties
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Summary:The physical nature of the catalytic activity of Si→Al substitutions in ZMS-5 zeolite has been investigated for propylene protonation reaction using hybrid variation–perturbation decomposition of intermolecular interaction energy. The differential transition state stabilization energy is dominated by long range electrostatic multipole term, whereas electrostatic penetration, exchange and delocalization terms are non-negligible for intermolecular contacts shorter than 3.0 Å. Observed sensitivity of activation barrier lowerings to the kind of terminating groups could be considerably reduced by constraining corresponding torsional angles.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(02)01280-0