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Theoretica chimica acta

, Volume 42, Issue 2, pp 145–154 | Cite as

Semi-empirical calculations on the structure of the oxonium ion in various crystal sites and relative acidity scale

  • Michel Fournier
  • Marcel Allavena
  • Antoine Potier
Article

Abstract

The structure of the H3O+ ion embedded in a solid environment (H3O+X, X = Cl, NO 3 , ClO 4 ) is studied using a modified version of CNDO/2. In this calculation the effect of the first shells of nearest neighbours is taken into account and the effects of second nearest neighbours are introduced by a simulation procedure. Electronic effects are also included. The ion structure is more planar in nitrate than in perchlorate environment and the hydrogen bonds are slightly bent. Trends in structural parameters are compared with chemical properties of the hydrogen bonds and parallels the Hammett acidity scale HNO3 < HCl < HClO4.

Key words

Oxonium ion in solid environment 

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Copyright information

© Springer-Verlag 1976

Authors and Affiliations

  • Michel Fournier
    • 1
  • Marcel Allavena
    • 2
  • Antoine Potier
    • 3
  1. 1.Faculté des SciencesPerpignanFrance
  2. 2.Centre de Mécanique Ondulatoire Appliquée (C.N.R.S.)ParisFrance
  3. 3.Laboratoire des Acides MinérauxU.S.T.L.MontpellierFrance

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