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Nature of exchange interactions in stacked radicals/radical-ions of cyclic polyenes

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
Publication: Journal of Molecular Structure
Publisher: Elsevier
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
URI: http://eprints.iisc.ac.in/id/eprint/8201

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