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|
|Additional Information:||The copyright of this article belongs to Elsevier.|
|Department/Centre:||Division of Chemical Sciences > Inorganic & Physical Chemistry|
|Date Deposited:||09 Mar 2006|
|Last Modified:||19 Sep 2010 04:24|
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