On accounting for the stereoselective control of the metal-catalyzed Rautenstrauch cyclopropanation by computational methods

J Org Chem. 2007 Mar 30;72(7):2651-4. doi: 10.1021/jo062594f. Epub 2007 Mar 3.

Abstract

The mechanism of the intramolecular Pt(II)-catalyzed Rautenstrauch cyclopropanation and the stereochemical implications have been investigated by computational methods. The reaction takes place through a cyclopropanation step preceding the cleavage of the C-O bond, thus ensuring the transfer of chiral information from the stereogenic propargylic center. Our results agree with experimental findings and account for the origin of the substrate-dependent selectivity on the basis of subtle electronic effects and steric interactions in the cyclopropanation transition-state structure.

MeSH terms

  • Catalysis
  • Computers*
  • Cyclopropanes / chemistry*
  • Metals / chemistry*
  • Models, Molecular
  • Molecular Conformation
  • Stereoisomerism

Substances

  • Cyclopropanes
  • Metals