Metal carbenes in homogeneous alkene metathesis: Computational investigations

• Description of the properties of transition metal carbene complexes.
• Review of computational and theoretical methods used in the development and understanding of alkene metathesis catalysts.
• Detail overview of computational studies done of the four main types of metal carbene catalysts.

This paper demonstrates the contribution of molecular modeling as a tool to understanding alkene metathesis – by giving an overview of computational studies done of the four main types of metal carbenes tested in homogeneous alkene metathesis as catalysts after the discovery of the Chauvin mechanism. Three areas were discussed, namely: properties of transition metal complexes, the theoretical treatment of the four main types of metal carbenes and the computational studies done on these carbenes.

The four main types of metal carbenes tested as alkene metathesis catalysts include the Fischer, Tebbe, Grubbs and Schrock type carbenes. The properties and computational investigations of these metal carbenes used as homogeneous alkene metathesis catalysts, after the discovery of the Chauvin mechanism, were reviewed.Figure optionsDownload as PowerPoint slide