CpRuCl- and CpCo-catalyzed or mediated cyclotrimerizations of alkynes and [2+2+2] cycloadditions of alkynes to alkenes: A comparative DFT study

Computational methods have been used to better understand both the CpRuCl- and CpCo-catalyzed and mediated cyclotrimerization of alkynes and the [2+2+2] cycloaddition of alkynes to alkenes. These studies have allowed more accurate mechanisms to be proposed for each of these transformations and for some previously proposed intermediates to be discarded. The mechanistic rationale of these processes depends on the nature of the metal, ligands and substrate partners.

Recent progress in computational chemistry has allowed the possibility to better understand the mechanisms of metal-catalyzed and metal-mediated reactions. This ability is especially important in those cases where experimental results are difficult to obtain, such as the characterization of the catalytic intermediates. The mechanistic studies for CpRuCl- and CpCo-catalyzed and mediated cyclotrimerizations of alkynes and [2+2+2] cycloaddition of alkynes to alkenes are presented.Figure optionsDownload as PowerPoint slide