Journal
CHEMCATCHEM
Volume 6, Issue 11, Pages 3132-3138Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cctc.201402326
Keywords
boranes; cross-coupling; density functional calculations; palladium; transition states
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Funding
- Spanish Ministerio de Economia y Competitividad (DGICYT) [CTQ2011-23336, CTQ2011-27033, CSD2006-0003, CSD2007-00006]
- ICIQ Foundation
- Spanish MECD
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Recent experimental reports have called into question the validity of the boronate mechanism (through a R-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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