DFT and AFIR Study on the Mechanism and the Origin of Enantioselectivity in Iron-Catalyzed Cross-Coupling Reactions.

The mechanism of the full catalytic cycle for Fe-chiral-bisphosphine-catalyzed cross-coupling reaction between alkyl halides and Grignard reagents (Nakamura and co-workers, J. Am. Chem. Soc. 2015, 137, 7128) was rationalized by using density functional theory (DFT) and multicomponent artificial forc...

Full description

Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 139; no. 45; pp. 16117 - 16126
Main Authors:	Sharma, Akhilesh K., Sameera, W. M. C., Masayoshi Jin, Adak, Laksmikanta, Chiemi Okuzono, Takahiro Iwamoto, Masako Kato, Masaharu Nakamura, Keiji Morokuma
Format:	Article
Published:	American Chemical Society 11/15/2017
Subjects:	Enantioselective catalysis Iron catalysts Coupling reactions (Chemistry) Grignard reagents Density functional theory Induced reactions (Chemistry) Haloalkanes
Online Access:	View this record in EBSCOhost