Theoretica chimica acta

, Volume 63, Issue 3, pp 245–253 | Cite as

A theoretical investigation on the role of solvent in solvolytic reactions

VI. Anab initio MO calculation for dissociation of fluoromethane in hydrofluoric acid
  • Aldo Gamba
  • Bruno Manunza
  • Carlo Gatti
  • Massimo Simonetta
Original Investigations

Abstract

The dissociation curve of fluoromethane in hydrofluoric acid was calculated by anab initio SCF MO technique using the minimal STO-3G basis set. The model of the solvent includes eleven HF molecules, simulating the first solvation shell. The position of these molecules was borrowed from a previous semiempirical calculation. A preliminaryab initio study of solvation of CH 3 + and F+ in H2O and HF justifies this assumption.

Key words

Dissociation of fluoromethane ab initio MO calculations Model solvation in HF 

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Copyright information

© Springer-Verlag 1983

Authors and Affiliations

  • Aldo Gamba
    • 1
  • Bruno Manunza
    • 1
  • Carlo Gatti
    • 2
  • Massimo Simonetta
    • 2
  1. 1.Istituto di Chimica Fisica dell'Università di SassariSassariItaly
  2. 2.Istituto di Chimica Fisica e Centro C.N.R. dell'Università di MilanoMilanoItaly

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