TY - JOUR
T1 - Homogeneous computational catalysis: The mechanism for cross-coupling and other C-C bond formation processes
AU - Gourlaouen, Christophe
AU - Braga, Ataualpa A.C.
AU - Ujaque, Gregori
AU - Maseras, Feliu
PY - 2012/12/1
Y1 - 2012/12/1
N2 - 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.
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.
U2 - 10.1007/978-94-007-5548-2-11
DO - 10.1007/978-94-007-5548-2-11
M3 - Article
SP - 185
EP - 206
JO - NATO Science for Peace and Security Series B: Physics and Biophysics
JF - NATO Science for Peace and Security Series B: Physics and Biophysics
SN - 1874-6500
ER -