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

Imre G. Csizmadia, Vittorio Lucchini, Giorgio Modena

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24 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)51-59
Number of pages9
JournalTheoretica chimica acta
Volume39
Issue number1
DOIs
Publication statusPublished - Mar 1 1975

Keywords

  • CHF, valence tautomers of ∼

ASJC Scopus subject areas

  • Chiropractics

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