Ramasesha, S and Sinha, B and Albert, IDL (1994) Nature of exchange interactions in stacked radicals/radical-ions of cyclic polyenes. In: Journal of Molecular Structure, 327 (2-3). pp. 173-180.
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From full configuration interaction calculations on stacked cyclic polyene radicals/radical-ions, within the Hubbard and the Pariser-Parr-Pople models, we show that the ground state is not always a triplet state as predicted by the McConnell mechanism for organic ferromagnetism. On the contrary, the (2n + 1) cyclic polyene radical stacks always possess a singlet ground state. In 2n cyclic polyene radical-ions, for small n (n < 3), the ground state is a singlet. For larger n values, the ground state appears to be a triplet. We rationalize these results based on topological arguments.
|Item Type:||Journal Article|
|Additional Information:||Copyright for this article belongs to Elsevier.|
|Department/Centre:||Division of Chemical Sciences > Solid State & Structural Chemistry Unit|
|Date Deposited:||25 Sep 2006|
|Last Modified:||19 Sep 2010 04:30|
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