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.
|Journal||NATO Science for Peace and Security Series B: Physics and Biophysics|
|Publication status||Published - 1 Dec 2012|
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. NATO Science for Peace and Security Series B: Physics and Biophysics, 185-206. https://doi.org/10.1007/978-94-007-5548-2-11