Revisiting the Reviewed: A Meta‐Analysis of Computational Studies on Transition Metal‐Catalysed Hydrogenation Reactions

Abstract

This meta‐review attempts to systematically analyse the recent advancements in transition metal‐catalysed hydrogenation reactions as discussed in previous review articles, emphasising the computational insights that enhance our understanding of reaction mechanisms. It highlights the efficacy of density functional theory (DFT) in calculating free energies, exploring the mechanistic pathways and kinetics of hydrogenation processes, focusing on substrates such as alkenes, alkynes, amides, imines, nitriles, and carbon dioxide. The review details significant studies where computational models help predict reaction outcomes and aid in catalyst design. Notable discussions include the role of solvent effects and metal‐ligand interactions, which are crucial for reactivity and selectivity but often underestimated in computational models. The review concludes with current computational challenges and prospects, suggesting enhanced models and experimental collaborations to refine catalyst design.