A Theoretical Study of Fulvene Radical Anions

Abstract MINDO-Forces calculations have been performed, with complete optimization of geometry on fulvene and X-fulvene radical anions, where X is OH, NH 2 , CH 3 , NO, 2 CN, F, dimethyl and cyclopropyl. A twisted structure with angle 5° was found for fulvene anion. All substituents are stabilizing. The stabilization effect is more pronounced in the case of NO 2 , and very weak in the case of CH 3. It was found that the substituents CH 3 and CN show amphielectronic behaviour. Geometrical parameters, heats of formation, dipole moments, electron and spin densities are reported