A THEORETICAL-STUDY OF FULVENE RADICAL-ANIONS

MINDO-Forces calculations have been performed, with complete optimization of geometry on fulvene and X-fulvene radical anions, where X is OH, NH2, CH3, NO2, CN, F, dimethyl and cyclopropyl. A twisted structure with angle 5-degrees was found for fulvene anion. All substituents are stabilizing. The stabilization effect is more pronounced in the case of NO2 and very weak in the case of CH3. It was found that the substituents CH3 and CN show amphielectronic behaviour. Geometrical parameters, heats of formation, dipole moments, electron and spin densities are reported.