Das, Bidisa ; Sebastian, K. L. ; Samuelson, A. G. (2004) Fluxional hopping of Fe(CO)3 in some of its complexes with dienes Journal of Molecular Structure: Theochem, 712 (1-3). pp. 21-32. ISSN 0166-1280
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/j.theochem.2004.08.010
Abstract
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | Fluxionality; Diene; Hypostrophene; Syn-tricyclooctadiene; Semibullvalene; 1,5-hexadiene |
| ID Code: | 52972 |
| Deposited On: | 04 Aug 2011 12:14 |
| Last Modified: | 04 Aug 2011 12:14 |
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