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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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|
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