A theoretical study of spin excitations in [ 2,2 ] -paracyclophane skeleton substituted with two dicarbene units

Sinha, Bhabadyuti and Ramasesha, S (1991) A theoretical study of spin excitations in [ 2,2 ] -paracyclophane skeleton substituted with two dicarbene units. In: Chemical Physics Letters, 182 (2). pp. 180-186.

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Abstract

The different spin states in pseudo-ortho-, pseudo-meta- and pseudo-para-dicarbene substituted [2,2]-paracyclophanes have been studied using a Heisenberg spin model. The ground state is always a quintet in pseudo-ortho and -para isomers and the lowest energy spin excitation is to a triplet state while the pseudo-meta isomer possesses a singlet ground state. The spin densities in the quintet states are provided to enable an estimate of the exchange constants from ESR studies. Our studies confirm the possibility of obtaining high-spin molecules and eventually an organic ferromagnet in one-dimension as proposed by McConnell.

Item Type:	Journal Article
Publication:	Chemical Physics Letters
Publisher:	Elsevier Science
Additional Information:	Copyright of this article belongs to Elsevier Science.
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	15 Jul 2007
Last Modified:	27 Jan 2012 08:28
URI:	http://eprints.iisc.ac.in/id/eprint/11562

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