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 b1u bond distortions, which produce unequal distributions of charge and spin densities. Proton hyperfine splittings for these radical ions have been calculated.
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Schedule a callMore From: Journal of the Chemical Society, Perkin Transactions 2
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