Theoretica chimica acta

, Volume 39, Issue 1, pp 51–59 | Cite as

Quantum chemical study of the geometries and stabilities of the two valence-tautomers of C2H2F+

  • Imre G. Csizmadia
  • Vittorio Lucchini
  • Giorgio Modena
Article

Abstract

Non-empirical SCF-MO molecular wavefunctions were computed for the two limiting structures of C2H2F+ with full geometry optimization using double-zeta quality atomic orbital basis sets. The bridged structure (fluorenium ion) was found to be an energy maximum (transition state) about 31 kcal/mole higher than the open structure (fluoro-vinyl cation). The latter, contrary to the unsubstituted vinyl cation, is slightly (4.5 °) bent away from fluorine at the electron deficient centre.

Key words

C2H2F+, valence tautomers of ∼ 

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Copyright information

© Springer-Verlag 1975

Authors and Affiliations

  • Imre G. Csizmadia
    • 1
  • Vittorio Lucchini
    • 2
  • Giorgio Modena
    • 2
  1. 1.Lash Miller Chemical Laboratories, Department of ChemistryUniversity of TorontoCanada
  2. 2.Centro di Studio Meccanismi di Reazioni Organiche del CNR, Istituto di Chimica OrganicaUniversità di PadovaItaly

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