Ab Initio Calculations of Carbonyl Adsorption Complexes at Zeolitic Brönsted Sites Simulated by Model Clusters: Role of Modeling
| Autor: | David White, M. Allavena, H. Jessri, E. Kassab |
|---|---|
| Rok vydání: | 1999 |
| Předmět: |
Quantitative Biology::Biomolecules
Hydrogen Formaldehyde chemistry.chemical_element Reaction coordinate chemistry.chemical_compound Adsorption chemistry Computational chemistry Ab initio quantum chemistry methods Cluster (physics) Acetone Physics::Atomic Physics Physics::Chemical Physics Physical and Theoretical Chemistry Brønsted–Lowry acid–base theory |
| Zdroj: | The Journal of Physical Chemistry A. 103:2766-2774 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/jp983048w |
| Popis: | Three different model clusters simulating the acid site in zeolites are employed to explore the stability of the hydrogen bonded adsorption complex and silyl−ether addition compounds on adsorption of the carbonyls formaldehyde, acetaldehyde, and acetone at the Bronsted acid site. Ab initio calculations are performed at the Hartree−Fock level and post-Hartree−Fock. Optimization along a reaction coordinate in the case of these carbonyls exhibits a competition between two stable structures, hydrogen bonded and addition complexes. The relative stabilities of these two complexes are shown to be very much dependent on the nature of the cluster model. Effects of basis set superposition error and correlation are also discussed. |
| Databáze: | OpenAIRE |
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