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

Research output: Contribution to journalArticleResearchpeer-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 languageEnglish
Pages (from-to)185-206
JournalNATO Science for Peace and Security Series B: Physics and Biophysics
DOIs
Publication statusPublished - 1 Dec 2012

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