Revisiting the reviewed: a meta‐analysis of computational studies on transition metal‐catalysed hydrogenation reactions

Shahbaz Ahmad*, Michael Buehl*

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

Abstract

This review of reviews 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.
Original languageEnglish
Article numbere202401053
Number of pages15
JournalChemCatChem
VolumeEarly View
Early online date25 Sept 2024
DOIs
Publication statusE-pub ahead of print - 25 Sept 2024

Keywords

  • Catalyst design
  • Computational chemistry
  • DFT
  • Hydrogenation
  • Reaction mechanisms

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