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Computational Characterization of the Role of the Base in the Suzuki−Miyaura Cross-Coupling Reaction
Abstract
The role of the base in the transmetalation step of the Suzuki-Miyaura cross-coupling reaction is analyzed computationally by means of DFT calculations with the Becke3LYP functional. The model system studied consists of Pd(CH=CH2)(PH3)2Br as the starting catalyst complex, CH2=CHB(OH)2 as the organoboronic acid, and OH- as the base. The two main mechanistic proposals, consisting of the base attacking first either the palladium complex or the organoboronic acid, are evaluated through geometry optimization of the corresponding intermediates and transition states. Supplementary calculations are carried out on the uncatalyzed reaction and on a process where the starting complex is Pd(CH=CH2)(PH3)2(OH). These calculations, considered together with available experimental data, strongly suggest that the main mechanism of transmetalation in the catalytic cycle starts with the reaction of the base and the organoboronic acid.
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Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Metadata
- Authors
- Braga, A. A. C., Morgon, N. H., Ujaque, G., & Maseras, F.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2005-06-01
- Volume
- 127
- Issue
- 25
- Pages
- 9298-9307
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2067037371
- Cited by
- 346
- References
- 1
- FWCI
- 8.34
- Type
- journal article
- Language
- en
- Open access
- closed
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- Braga, A. A. C., Morgon, N. H., Ujaque, G., & Maseras, F. (2005). Computational Characterization of the Role of the Base in the Suzuki−Miyaura Cross-Coupling Reaction. Journal of the American Chemical Society. https://doi.org/10.1021/ja050583i
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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