Quantum chemical study of the geometries and stabilities of the two valence-tautomers of C2H2F+ |
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| Authors: | Imre G Csizmadia Vittorio Lucchini Giorgio Modena |
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| Institution: | 1. Lash Miller Chemical Laboratories, Department of Chemistry, University of Toronto, Canada
2. Centro di Studio Meccanismi di Reazioni Organiche del CNR, Istituto di Chimica Organica, Università di Padova, Italy
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| 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. |
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