Quantum-chemical study of the mechanism of formation of the pyridinium ion on an aluminosilicate surface and in the liquid phase
The possibility of a pyridinium ion forming on the surface of an aluminosilicate is considered in terms of the cluster approximation of the MINDO/3-NV method proposed by the authors. The calculations show that in the first stage of absorption of pyridine on Broensted-acid-site (BAC) aluminosilicates, a hydrogen-bonded complex forms which then transforms to a pyridinium ion. The energy required to transfer a proton from the surface to the pyridine is offset by the formation of a number of C-O ..pi..-bonds. A comparison is drawn between the analogous process of the formation of an ion of pyridinium in the liquid phase, which was investigated using Germer's solvation model taking the interaction of pyridine with an aqueous solution of hydrochloric acid as an example.
- Research Organization:
- Institute of Catalysis, Novosibirsk, USSR
- OSTI ID:
- 5889318
- Journal Information:
- Kinet. Catal. (Engl. Transl.); (United States), Vol. 28:1; Other Information: Translated from Kinet. Katal.; 28: No. 1, 194-198(Jan-Feb 1987)
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
ALUMINIUM SILICATES
CATALYTIC EFFECTS
SORPTIVE PROPERTIES
PYRIDINE
ADSORPTION
HETEROGENEOUS CATALYSIS
PYRIDINIUM COMPOUNDS
ATOMIC MODELS
MOLECULAR MODELS
SYNTHESIS
BROENSTED ACIDS
CHEMICAL REACTION KINETICS
HYDROCHLORIC ACID
HYDROGEN
QUANTUM MECHANICS
ALUMINIUM COMPOUNDS
AMINES
AMMONIUM COMPOUNDS
AZINES
CATALYSIS
ELEMENTS
HETEROCYCLIC COMPOUNDS
HYDROGEN COMPOUNDS
INORGANIC ACIDS
KINETICS
MATHEMATICAL MODELS
MECHANICS
NONMETALS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
OXYGEN COMPOUNDS
PYRIDINES
QUATERNARY COMPOUNDS
REACTION KINETICS
SILICATES
SILICON COMPOUNDS
SORPTION
SURFACE PROPERTIES
400201* - Chemical & Physicochemical Properties
640302 - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory