Hydrogen Tunneling in Stoichiometric and Catalytic Reactions involving Transition Metals

• Published in: ChemCatChem 2023-12, Vol.15 (24), p.n/a
• Main Authors: Matxain, Jon M., Huertos, Miguel A.
• Format: Article
• Language: English
• Subjects: Chemical reactions; Classical mechanics; coordination chemistry; experimental tools; homogeneous catalysis; Hydrogen; Hydrogen atoms; hydrogen tunneling; Quantum tunnelling; Stoichiometry; theoretical calculations; Transition metals
• ISSN: 1867-3880; 1867-3899
• DOI: 10.1002/cctc.202300962

Hydrogen tunneling is a type of quantum tunneling in which a hydrogen atom passes through a potential barrier without reaching the transition state governed by classical mechanics. The participation of hydrogen tunneling in a chemical reaction (stoichiometric or catalytic) can result in the formation of products that without this phenomenon would be impossible to achieve or would be formed in a very slow way. This concept paper aims to review some of the most representative examples of transition‐metal mediated chemical reactions involving hydrogen tunneling. The experimental tools to determine the possibility of the participation of quantum tunneling in a chemical reaction are presented. In addition, the theoretical methods that have been developed to calculate the effect of quantum tunneling on chemical reactions are discussed. Finally, from a personal perspective, the steps to be taken in order to predict and implement this phenomenon are proposed. An overview on the importance of the participation of hydrogen tunneling in E−H bond activation reactions (E=C, O, Si…) mediated by transition metals is presented. Understanding when hydrogen tunneling occurs can be a powerful tool for designing new catalysts to perform challenging reactions.