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

摘要

Summary: We have carried out a theoretical investiga- tion 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 LnM=CR2 or carbenoid complexes L_(n-1)M-CR_2-L (L = ligand). We have con- sidered 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.