Abstract
The ability of unsaturated hydrocarbons to be oxidized to dications by SbF 5 was examined through AM1, MNDO, and MINDO/3 calculations on 53 compounds whose reactions under these conditions were reported in the literature. A positive correlation existed for first ionization potentials calculated by AM1 for substituted and unsubstituted polycyclic aromatic hydrocarbons, with oxidation to dications occurring when the ionization potential was ≤8.3 eV. The correlation was poor for nonbenzenoid precusors
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