Metal Carbene or Carbenoid Complexes? A Theoretical Study of the Active Form of Transition Metal Catalysts in Cyclopropanation and Olefin Metathesis Reactions

Abstract

We have carried out a theoretical investigation at the DFT level on the active form of the catalyst of cyclopropanation and olefin metathesis reactions catalyzed by transition metals. These species can exist as metal carbene complexes LnMCR2 or carbenoid complexes Ln-1M−CR2−L (L = ligand). We have considered the cases M = Ru, Rh, Pd, and Zn, and we have found that the preferred form depends on the nature of the metal. A diabatic model has been used to rationalize these computational results.