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Fluxional hopping of $Fe(CO)_3$ in some of its complexes with dienes.

Das, Bidisa and Sebastian, KL and Samuelson, AG (2004) Fluxional hopping of $Fe(CO)_3$ in some of its complexes with dienes. In: Journal of Molecular Structure:THEOCHEM, 712 (1-3). pp. 21-32.

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We first present a theoretical study of the Cope rearrangement of syn-tricyclooctadiene molecule. We find that the barrier height for the rearrangement is about 24 kcal/mol. We also investigate the possibility of fluxionality in hypothetical tricarbonyliron complexes of hypostrophene, syn-tricyclooctadiene, semibullvalene and 1,5-hexadiene (boat) in which the double bonds of the ligands coordinate to the $Fe(CO)_3$ moiety. The ligands can undergo Cope rearrangement in which the double bonds are shifted and this can be accompanied by the hopping of $Fe(CO)_3$ unit so as to be coordinated by the newly formed double bonds. We find that the barrier height for this process, varies from 22 to 37 kcal/mol. q 2004 Elsevier B.V. All rights reserved.

Item Type: Journal Article
Publication: Journal of Molecular Structure:THEOCHEM
Publisher: Elsevier
Additional Information: The copyright of this article belongs to Elsevier.
Keywords: Fluxionality;Diene;Hypostrophene;syn-Tricyclooctadiene; Semibullvalene;1,5-Hexadiene.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 09 Mar 2006
Last Modified: 19 Sep 2010 04:24
URI: http://eprints.iisc.ac.in/id/eprint/5801

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