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Mechanism of Nakamura’s Bisphosphine-Iron-Catalyzed Asymmetric C(sp2)–C(sp3) Cross-Coupling Reaction: The Role of Spin in Controlling Arylation Pathways
- Lee, Wes, Zhou, Jun, Gutierrez, Osvaldo
- Journal of the American Chemical Society 2017 v.139 no.45 pp. 16126-16133
- Grignard reagents, arylation, catalysts, cross-coupling reactions, quantum mechanics
- Quantum mechanical calculations are employed to investigate the mechanism and origin of stereoinduction in asymmetric iron-catalyzed C(sp²)–C(sp³) cross-coupling reaction between Grignard reagents and α-chloroesters. A coherent mechanistic picture of this transformation is revealed. These results have broad implications for understanding the mechanisms of iron-catalyzed cross-coupling reactions and rational design of novel iron-based catalysts for asymmetric transformations.