Metathesis-Enabled Formation of a Terminal Ruthenium Carbide Complex: A Computational Study

Abstract

The energy profile of rare Ru carbide formation starting from an acetoxycarbene complex is studied using DFT methods. Three distinctive reaction pathways that differ in their initiation step are investigated. Two of the proposed reaction mechanisms have relatively similar activation barriers. Therefore, additional calculations have been performed using large size ligands (PCy3), matching exactly the actual experimental system. In addition, the corresponding kinetic isotope effect has been evaluated and compared to the experimental measured value.