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

doi:10.1007/978-94-007-5548-2-11

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

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

1 Citation (Scopus)

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. © 2012 Springer Science+Business Media Dordrecht.

Original language	English
Pages (from-to)	185-206
Journal	NATO Science for Peace and Security Series B: Physics and Biophysics
DOIs	https://doi.org/10.1007/978-94-007-5548-2-11
Publication status	Published - 1 Dec 2012

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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. {\textcopyright} 2012 Springer Science+Business Media Dordrecht.",

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AB - 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. © 2012 Springer Science+Business Media Dordrecht.

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