Computational Catalysis Applied to Hydrogenation & Carboxylation Reactions

Computational methods are increasingly applied to investigate organometallic reaction pathways. However, proposed mechanisms are not always validated sufficiently. I will discuss the state-of-the-art in DFT modeling of organometallic reactions and show approaches to validate computationally proposed pathways. Examples that will be discussed include transition metal-catalyzed hydrogenation and organometallic CO2 incorporation reactions.