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

Ramasesha, S. ; Sinha, B. ; Albert, I. D. L. (1994) Nature of exchange interactions in stacked radicals/radical-ions of cyclic polyenes Journal of Molecular Structure, 327 (2-3). pp. 173-180. ISSN 0022-2860

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Official URL: http://linkinghub.elsevier.com/retrieve/pii/002228...

Related URL: http://dx.doi.org/10.1016/0022-2860(94)08155-7

Abstract

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:Article
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ID Code:39559
Deposited On:14 May 2011 06:29
Last Modified:14 May 2011 06:29

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