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Theoretical study of spin interactions in stacked acetylene radical ions

Ramasesha, S and Sinha, Bhabadyuti (1991) Theoretical study of spin interactions in stacked acetylene radical ions. In: Chemical Physics Letter, 179 (4). pp. 379-384.

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Abstract

The search for organic ferromagnets has so far focused on radical ions of cyclic conjugated systems which have a doubly degenerate highest-occupied molecular orbital. However, recent theoretical studies on dimers of such systems have shown that the ground state is a singlet and not a triplet as expected. In this paper, we demonstrate that an acetylenic radical ion system possesses a high-spin ground state which is stable with respect to different geometries of packing and substitutions. The stability of the high-spin state is attributed to the degeneracy of the atomic orbitals involved in conjugation. We suggest that these systems are prime candidates for observing organic ferromagnetism.

Item Type: Journal Article
Additional Information: Copyright of this article belogns to Elsevier.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 15 Sep 2006
Last Modified: 19 Sep 2010 04:31
URI: http://eprints.iisc.ernet.in/id/eprint/8542

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