Bond distortions in the radical ions of double-layer fulvalenophane and heptafulvalenophane

Abstract

The CC bond distortions in the monocation and trication of double-layer fulvalenophane and in the monoanion and trianion of double-layer heptafulvalenophane have been examined by use of second-order Jahn–Teller theory and the Pariser–Parr–Pople-type SCF MO method. It is predicted that these radical ions are unstable with respect to b_1u bond distortions, which produce unequal distributions of charge and spin densities. Proton hyperfine splittings for these radical ions have been calculated.