Mechanistic Aspects of the Palladium-Catalyzed Suzuki-Miyaura Cross-Coupling Reaction |
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| Authors: | Dr. Massimo C. D'Alterio Èric Casals-Cruañas Nikolaos V. Tzouras Dr. Giovanni Talarico Prof. Dr. Steven P. Nolan Dr. Albert Poater |
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| Affiliation: | 1. Institut de Química Computacional i Catàlisi Departament de Química, Universitat de Girona, c/ Maria Aurèlia Capmany 69, 17003 Girona, Catalonia, Spain;2. Department of Chemistry and Center for Sustainable Chemistry, Ghent University, Building S3, Krijgslaan 281, 9000 Gent, Belgium;3. Dipartimento di Scienze Chimiche, Università di Napoli, Federico II Via Cintia, I-80126 Napoli, Italy |
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| Abstract: | The story of C−C bond formation includes several reactions, and surely Suzuki-Miyaura is among the most outstanding ones. Herein, a brief historical overview of insights regarding the reaction mechanism is provided. In particular, the formation of the catalytically active species is probably the main concern, thus the preactivation is in competition with, or even assumes the role of the rate determining step (rds) of the overall reaction. Computational chemistry is key in identifying the rds and thus leading to milder conditions on an experimental level by means of predictive catalysis. |
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| Keywords: | C−C bond formation Cross coupling DFT palladium preactivation Suzuki-Miyaura |
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