QUANTUM-CHEMICAL STUDY OF THE MECHANISM OF FORMATION OF THE PYRIDINIUM ION ON AN ALUMINOSILICATE SURFACE AND IN THE LIQUID PHASE.

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

Research output: Contribution to journalArticlepeer-review

Abstract

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 Bronsted-acid-site left bracket BAC=9 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.

Original languageEnglish
Pages (from-to)173-176
Number of pages4
JournalKinetics and Catalysis
Volume28
Issue number1 pt 2
Publication statusPublished - 1987 Jan 1
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Modelling and Simulation
  • Computer Science Applications

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