Nature of the transition state in reactions of protic acid heterogeneous organic catalysis
Journal Article
·
· Dokl. Phys. Chem. (Engl. Transl.); (United States)
OSTI ID:6909044
One of the main premises of the theory of organic Broensted acid catalysis is the concept of carbocation intermediates. In this work the possibility of the formation of carbocations of acyclic hydrocarbons on the surface of aluminosilicates was analyzed by the methods of quantum chemistry, enlisting the results of spectroscopic, calorimetric, and kinetic measurements. Calculations by the MINDO/3-HB method in a cluster approximation of the interaction of the main type of BAS-bridge group in aluminosilicates (the AlO/sub 4/H cluster) with olefins C/sub 2/H/sub 4/, C/sub 3/H/sub 6/, C/sub 4/H/sub 8/ showed that the most stable are the alkoxide structures.
- Research Organization:
- Institute of Catalysis, Novosibirsk (USSR)
- OSTI ID:
- 6909044
- Journal Information:
- Dokl. Phys. Chem. (Engl. Transl.); (United States), Journal Name: Dokl. Phys. Chem. (Engl. Transl.); (United States) Vol. 293:4-6; ISSN DKPCA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
657002 -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALCOHOLS
ALKANES
ALKENES
ALKOXIDES
ALUMINIUM COMPLEXES
ALUMINIUM COMPOUNDS
ALUMINIUM SILICATES
ATOMIC MODELS
BROENSTED ACIDS
BUTANE
BUTANOLS
CALORIMETRY
CATALYSIS
CATALYTIC EFFECTS
CATIONS
CHARGED PARTICLES
CHEMICAL REACTION KINETICS
COMPLEXES
COMPLEXOMETRY
CYCLOALKANES
DEHYDRATION
ETHYLENE
HETEROGENEOUS CATALYSIS
HYDROCARBONS
HYDROGEN COMPOUNDS
HYDROXY COMPOUNDS
INFRARED SPECTRA
INORGANIC ACIDS
IONS
KINETICS
MATHEMATICAL MODELS
MECHANICS
ORGANIC COMPOUNDS
OXYGEN COMPOUNDS
PROPANE
QUANTUM MECHANICS
REACTION INTERMEDIATES
REACTION KINETICS
SILICATES
SILICON COMPLEXES
SILICON COMPOUNDS
SPECTRA
400201* -- Chemical & Physicochemical Properties
657002 -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALCOHOLS
ALKANES
ALKENES
ALKOXIDES
ALUMINIUM COMPLEXES
ALUMINIUM COMPOUNDS
ALUMINIUM SILICATES
ATOMIC MODELS
BROENSTED ACIDS
BUTANE
BUTANOLS
CALORIMETRY
CATALYSIS
CATALYTIC EFFECTS
CATIONS
CHARGED PARTICLES
CHEMICAL REACTION KINETICS
COMPLEXES
COMPLEXOMETRY
CYCLOALKANES
DEHYDRATION
ETHYLENE
HETEROGENEOUS CATALYSIS
HYDROCARBONS
HYDROGEN COMPOUNDS
HYDROXY COMPOUNDS
INFRARED SPECTRA
INORGANIC ACIDS
IONS
KINETICS
MATHEMATICAL MODELS
MECHANICS
ORGANIC COMPOUNDS
OXYGEN COMPOUNDS
PROPANE
QUANTUM MECHANICS
REACTION INTERMEDIATES
REACTION KINETICS
SILICATES
SILICON COMPLEXES
SILICON COMPOUNDS
SPECTRA