biostudies-literatureD'Alterio MCiBOFMinisterio de Ciencia, Innovación y UniversidadesFonds Wetenschappelijk OnderzoekInstitució Catalana de Recerca i Estudis Avançats13481-13493https://www.ebi.ac.uk/biostudies/studies/S-EPMC8518397biostudies-literatureUnknown27(54)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.Chemistry (Weinheim an der Bergstrasse, Germany)Mechanistic Aspects of the Palladium-Catalyzed Suzuki-Miyaura Cross-Coupling Reaction.PMC851839711I6921NPGC2018-097722-B-I00C3 projectICREA Academia 2019D'Alterio MCNolan SPTzouras NVCasals-Cruanas EPoater ATalarico GfalseMechanistic Aspects of the Palladium-Catalyzed Suzuki-Miyaura Cross-Coupling Reaction.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.2021-01-01T00:00:00Z2021 Sep2025-04-05T13:58:28.545Z2025-04-05T13:58:28.545ZS-EPMC85183973426948810.1002/chem.202101880