Abstract
MINDO-Forces calculations have been performed, after complete optimization of geometry, on fulvene molecule, fulvene and X-fulvene radical cations, where X is OH, NH2, CH3, NO2, CN and F. A twisted structure with angle 5° was found for fulvene radical cation. The substituents OH, NH2, CH3, CN and F are stabilizing. NO2 is slightly stabilizing. Geometrical parameters, heats of formation, dipole moments and electron densities are reported.
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