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Type: Artigo de periódico
Title: Computational study of the transmetalation process in the Suzuki-Miyaura cross-coupling of aryls
Author: Braga, AAC
Morgon, NH
Ujaque, G
Lledos, A
Maseras, F
Abstract: 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(PH(3))(2), and the base, OH(-). The transmetalation is considered to start from the Pd(Ph)(PH(3))(2)Br 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. (c) 2006 Elsevier B.V. All rights reserved.
Subject: cross-coupling
density functional theory
Suzuki-Miyaura reaction
Country: Suíça
Editor: Elsevier Science Sa
Rights: fechado
Identifier DOI: 10.1016/j.jorganchem.2006.02.015
Date Issue: 2006
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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