Transmetallation theory

A cychc associative transmetallation of 69 to 70 through a low-energy transition state was proposed based on density functional theory (DPT) calculations for the Negishi couphng using [ Pd(allyl)Cl 2] and a bulky monodentate phosphabarrelene hgand (Scheme 1.37) [290],... 

Abstract The application of modem density functional theory techniques to the computational study of paUadium-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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