Theoretical Study of the Regiochemistry-Determining Step of the Pauson-Khand Reaction.

A detailed B3LYP study of the regiochem.-detg. event in the Pauson-Khand reaction (PKR), i.e., the formation of the cobaltacycle from the olefin-coordinated dicobalt complex, with ethylene as the olefin and propyne as a prototypical nonsym. alkyne, is presented. In summary, ethylene does not appear to react principally from an equatorial position but, through facile pseudorotation, from an axial position, the one of lowest activation energy for C-C bond formation. It is now clear that productive axial coordination of an olefin must be considered in theor. as well as synthetic PKR studies. [on SciFinder(R)]

Références

Titre
Theoretical Study of the Regiochemistry-Determining Step of the Pauson-Khand Reaction.
Type de publication
Article de revue
Année de publication
2001
Revue
J. Am. Chem. Soc.
Volume
123
Pagination
7184–7185
ISSN
0002-7863
Soumis le 12 avril 2018