Mechanism of Nakamura's Bisphosphine-Iron-Catalyzed Asymmetric C(sp²)-C(sp³) Cross-Coupling Reaction: The Role of Spin in Controlling Arylation Pathways.

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 ha...

Descripción completa

Detalles Bibliográficos
Publicado en:	Journal of the American Chemical Society Vol. 139; no. 45; pp. 16126 - 16134
Autores principales:	Wes Lee, Jun Zhou, Osvaldo Gutierrez
Formato:	Artículo
Publicado:	American Chemical Society 11/15/2017
Materias:	Enantioselective catalysis Iron catalysts Quantum mechanics Density functional theory Grignard reagents
Acceso en línea:	Ver este registro en EBSCOhost

Descripción
Sumario:	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.