Quantum-chemical study of the mechanism of formation of the pyridinium ion on an aluminosilicate surface and in the liquid phase

Journal Article · Sat Aug 01 04:00:00 EDT 1987 · Kinet. Catal. (Engl. Transl.); (United States)

OSTI ID:5889318

Zhanpeisov, N U; Pel'menshchikov, A G; Paukshtis, E A; Zhidomirov, G M

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), Journal Name: Kinet. Catal. (Engl. Transl.); (United States) Vol. 28:1; ISSN KICAA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ADSORPTION
ALUMINIUM COMPOUNDS
ALUMINIUM SILICATES
AMINES
AMMONIUM COMPOUNDS
ATOMIC MODELS
AZINES
BROENSTED ACIDS
CATALYSIS
CATALYTIC EFFECTS
CHEMICAL REACTION KINETICS
ELEMENTS
HETEROCYCLIC COMPOUNDS
HETEROGENEOUS CATALYSIS
HYDROCHLORIC ACID
HYDROGEN
HYDROGEN COMPOUNDS
INORGANIC ACIDS
KINETICS
MATHEMATICAL MODELS
MECHANICS
MOLECULAR MODELS
NONMETALS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
OXYGEN COMPOUNDS
PYRIDINE
PYRIDINES
PYRIDINIUM COMPOUNDS
QUANTUM MECHANICS
QUATERNARY COMPOUNDS
REACTION KINETICS
SILICATES
SILICON COMPOUNDS
SORPTION
SORPTIVE PROPERTIES
SURFACE PROPERTIES
SYNTHESIS