What is it about?
Metals (ions and neutral atoms) can interact with organic molecules. We have looked at the way a Rhenium (Re) atom interacts with an olefin. We have tried to compute the path taken by the metal as it moves form one face of the olefin to another.
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Why is it important?
We make some important observations. 1. Metals do not remain static on the face of an olefin. They seem to move about. 2. Metals can interact weakly through C-H bonds or oxidatively add the bond. 3. Surprisingly for 18 electron systems, the energy of activation is not very different for the two process.
Perspectives
Experimental results were not able to distinguish these two processes. Computational studies are able to compute the relative energies of activation. DFT using B3LYP functionals reproduce several features of this interaction.
Professor Ashoka G Samuelson
Indian Institute of Science
Read the Original
This page is a summary of: Computational Study of the Migration of Rhenium from One Enantioface of an Olefin to the Other Facilitated by (C–H)···Re Interactions, Organometallics, November 2013, American Chemical Society (ACS),
DOI: 10.1021/om400857n.
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