The transmetalation step of the Suzuki-Miyaura cross-coupling between aryl groups is analyzed by means of DFT calculations with the Becke3LYP functional. The halide considered is Ph-Br, and the organoboronic acid is Ph-B(OH)2. The model catalyst is Pd(PH3)2, and the base, OH-. The transmetalation is considered to start from the Pd(Ph)(PH3)2Br complex, the product of the oxidative addition. The results are compared with those of a previous study on the analogous reaction with vinyl groups, and it is shown that the reaction mechanism is very similar. © 2006 Elsevier B.V. All rights reserved.
|Journal||Journal of Organometallic Chemistry|
|Publication status||Published - 15 Oct 2006|
- Density functional theory
- Suzuki-Miyaura reaction
Braga, A. A. C., Morgon, N. H., Ujaque, G., Lledós, A., & Maseras, F. (2006). Computational study of the transmetalation process in the Suzuki-Miyaura cross-coupling of aryls. Journal of Organometallic Chemistry, 691(21), 4459-4466. https://doi.org/10.1016/j.jorganchem.2006.02.015