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- Sharma, Akhilesh
K.; Sameera, W. M. C.; Jin, Masayoshi; Adak, Laksmikanta; Okuzono, Chiemi; Iwamoto, Takahiro; Kato, Masako; Nakamura, Masaharu; Morokuma, Keiji
- Journal of the American Chemical Society 2017 v.139 no.45 pp. 16117-16125
- Grignard reagents; biphenyl; byproducts; catalysts; chemical bonding; cross-coupling reactions; deformation; density functional theory; enantioselectivity; energy; ligands; moieties; organic halogen compounds; thermodynamics
- ... 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 force-induced reaction (MC-AFIR) methods. The computed mechanism consists of (a) C–Cl activation, (b) tr ...
- 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 an ...