Homogeneous Computational Catalysis: The Mechanism for Cross-Coupling and Other C-C Bond Formation Processes

  • Christophe Gourlaouen
  • Ataualpa A. C. Braga
  • Gregori Ujaque
  • Feliu Maseras
Conference paper
Part of the NATO Science for Peace and Security Series B: Physics and Biophysics book series (NAPSB)


The application of modern density functional theory techniques to the computational study of palladium-catalyzed C-C formation reactions has led to a better mechanistic understanding of these processes of fundamental interest in organic chemistry. This chapter reviews the main contributions to the topic, analyzing the current knowledge on the different reaction steps: oxidative addition, transmetalation, metalation, reductive elimination and isomerization. A special emphasis is placed on the metalation step, which is specific of C-C bond formation processes.


Boronic Acid Oxidative Addition Phosphine Ligand Reductive Elimination Dissociative Path 
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.


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Copyright information

© Springer Science+Business Media Dordrecht 2012

Authors and Affiliations

  • Christophe Gourlaouen
    • 1
  • Ataualpa A. C. Braga
    • 1
  • Gregori Ujaque
    • 2
  • Feliu Maseras
    • 1
    • 2
  1. 1.Institute of Chemical Research of Catalonia (ICRC)TarragonaSpain
  2. 2.Unitat de Química Física, Edifici CnUniversitat Autònoma de BarcelonaBellaterraSpain

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