Transition Metal-Catalyzed Hydrogenations

  • Aaron Forbes
  • Vincenzo Verdolino
  • Paul Helquist
  • Olaf Wiest


Computational methods are an indispensible tool for the study of metal-organic reaction mechanisms. A particularly fruitful area is that of transition metal-catalyzed hydrogenations, including enantioselective versions that are extensively used at both the laboratory and the industrial scale. This review covers computational studies of rhodium-, ruthenium-, and iridium-catalyzed hydrogenation of enamides, acrylamides, carbonyls, and unactivated olefins. The evolution of the mechanistic models and the relationship of the computational studies to experimental studies are discussed.


Potential Energy Surface Hydrogen Transfer Oxidative Addition Hydride Transfer Reductive Elimination 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



We gratefully acknowledge financial support of our work by the American Chemical Society Petroleum Research Fund (Grant PRF#47810-AC1), the National Science Foundation (NSF CHE0833220 and NSF CHE 1058075), and the Notre Dame Zahm Travel fund. Generous allocations of computational resources by the TeraGrid (Grant TG-CHE090124) and the Center for Research Computing at the University of Notre Dame are also acknowledged.


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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • Aaron Forbes
    • 1
  • Vincenzo Verdolino
    • 2
  • Paul Helquist
    • 1
  • Olaf Wiest
    • 1
  1. 1.Department of Chemistry and BiochemistryUniversity of Notre DameNotre DameUSA
  2. 2.Faculty of InformaticsUniversità della Svizzera italiana (USI-ETH)LuganoSwitzerland

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