A Generalized Picture of C-C Cross-Coupling
Journal article, 2017

Transition metal catalyzed cross-coupling reactions occupy a privileged position in chemistry because of their ability to link myriad functional groups. The numerous variants of this class of reactions (e.g., Suzuki, Kumada, Negishi, etc.) differ in the transmetalation agent used to transfer "R" groups onto the catalyst. While understanding any single variant (e.g., Suzuki coupling) can be accomplished through direct analysis of the catalytic cycle, a comprehensive picture that illustrates the interrelationships between the different types of cross coupling reactions remains absent. Here, using a tool built upon a three-dimensional volcano plot, we create a generalized thermodynamic picture of C-C cross-coupling reactions. This "cross-coupling" genome not only facilitates better understanding of catalytic behavior but also outlines strategies for developing new reaction protocols through the manipulation of easily computed descriptor variables.

linear scaling relationships

homogeneous catalysis

volcano plot

cross-coupling

density functional theory

Author

Michael Busch

Chalmers, Physics, Chemical Physics

M. D. Wodrich

C. Corminboeuf

ACS Catalysis

2155-5435 (eISSN)

Vol. 7 9 5643-5653

Subject Categories

Physical Chemistry

DOI

10.1021/acscatal.7b01415

More information

Created

10/9/2017