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), Vol. 293:4-6; Other Information: Translated from Dokl. Akad. Nauk SSSR; 293: No. 4-6, 915-920(Apr 1987)
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALUMINIUM SILICATES
ATOMIC MODELS
CATALYTIC EFFECTS
COMPLEXOMETRY
HYDROCARBONS
HETEROGENEOUS CATALYSIS
ALKOXIDES
ALUMINIUM COMPLEXES
BROENSTED ACIDS
BUTANE
BUTANOLS
CALORIMETRY
CATIONS
CHEMICAL REACTION KINETICS
CYCLOALKANES
DEHYDRATION
ETHYLENE
INFRARED SPECTRA
PROPANE
QUANTUM MECHANICS
REACTION INTERMEDIATES
SILICON COMPLEXES
ALCOHOLS
ALKANES
ALKENES
ALUMINIUM COMPOUNDS
CATALYSIS
CHARGED PARTICLES
COMPLEXES
HYDROGEN COMPOUNDS
HYDROXY COMPOUNDS
INORGANIC ACIDS
IONS
KINETICS
MATHEMATICAL MODELS
MECHANICS
ORGANIC COMPOUNDS
OXYGEN COMPOUNDS
REACTION KINETICS
SILICATES
SILICON COMPOUNDS
SPECTRA
400201* - Chemical & Physicochemical Properties
657002 - Theoretical & Mathematical Physics- Classical & Quantum Mechanics
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALUMINIUM SILICATES
ATOMIC MODELS
CATALYTIC EFFECTS
COMPLEXOMETRY
HYDROCARBONS
HETEROGENEOUS CATALYSIS
ALKOXIDES
ALUMINIUM COMPLEXES
BROENSTED ACIDS
BUTANE
BUTANOLS
CALORIMETRY
CATIONS
CHEMICAL REACTION KINETICS
CYCLOALKANES
DEHYDRATION
ETHYLENE
INFRARED SPECTRA
PROPANE
QUANTUM MECHANICS
REACTION INTERMEDIATES
SILICON COMPLEXES
ALCOHOLS
ALKANES
ALKENES
ALUMINIUM COMPOUNDS
CATALYSIS
CHARGED PARTICLES
COMPLEXES
HYDROGEN COMPOUNDS
HYDROXY COMPOUNDS
INORGANIC ACIDS
IONS
KINETICS
MATHEMATICAL MODELS
MECHANICS
ORGANIC COMPOUNDS
OXYGEN COMPOUNDS
REACTION KINETICS
SILICATES
SILICON COMPOUNDS
SPECTRA
400201* - Chemical & Physicochemical Properties
657002 - Theoretical & Mathematical Physics- Classical & Quantum Mechanics