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

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Complexity in Chemistry and Beyond: Interplay Theory and Experiment

Abstract

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.

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Authors and Affiliations

  1. Institute of Chemical Research of Catalonia (ICRC), Av. Països Catalans, 16, 43007, Tarragona, Catalonia, Spain

    Christophe Gourlaouen, Ataualpa A. C. Braga & Feliu Maseras

  2. Unitat de Química Física, Edifici Cn, Universitat Autònoma de Barcelona, 08193, Bellaterra, Catalonia, Spain

    Gregori Ujaque & Feliu Maseras

Authors
  1. Christophe Gourlaouen
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  2. Ataualpa A. C. Braga
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  3. Gregori Ujaque
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  4. Feliu Maseras
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Corresponding author

Correspondence to Feliu Maseras .

Editor information

Editors and Affiliations

  1. Department of Chemistry, Emory University, Atlanta, Georgia, USA

    Craig Hill  & Djamaladdin G. Musaev  & 

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Gourlaouen, C., Braga, A.A.C., Ujaque, G., Maseras, F. (2012). Homogeneous Computational Catalysis: The Mechanism for Cross-Coupling and Other C-C Bond Formation Processes. In: Hill, C., Musaev, D.G. (eds) Complexity in Chemistry and Beyond: Interplay Theory and Experiment. NATO Science for Peace and Security Series B: Physics and Biophysics. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-5548-2_11

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  • DOI: https://doi.org/10.1007/978-94-007-5548-2_11

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