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Intranet

The Transmetalation Process in Suzuki-Miyaura Reactions: Calculations Indicate Lower Barrier via Boronate Intermediate

Recent experimental reports have called into question the validity of the boronate mechanism (through a R[BOND]B(OH)3− intermediate) for the transmetalation step in the Suzuki–Miyaura cross-coupling, favoring instead the palladium hydroxo pathway (through an [LnPd(R′)(OH)] intermediate). Herein we report DFT calculations with the M06 functional performed on realistic model systems, including a combination of explicit solvent molecules along with a continuum method. These computational results support the boronate mechanism. The mechanistic proposal is shown to be compatible with the available experimental evidence.

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M. A. Ortuño, A. Lledós, F. Maseras, G. Ujaque

ChemCatChem 2014, 6, 3132-3138
DOI: Go to the journal

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