Fig. 6: Non-covalent interaction (NCI) analysis and 31P NMR studies. | Nature Communications

Fig. 6: Non-covalent interaction (NCI) analysis and 31P NMR studies.

From: Asymmetric synthesis of β-amino acid derivatives by stereocontrolled C(sp3)-C(sp2) cross-electrophile coupling via radical 1,2-nitrogen migration

Fig. 6: Non-covalent interaction (NCI) analysis and 31P NMR studies.

A DFT investigation on the origin of enantioselectivity in the radical addition step: a Optimized structures of the lowest-barrier transition states for the formation of S-intermediates (S-TS2III) and R-intermediates (R-TS2III). b Their non-covalent interaction (NCI) analysis. In the structures, the distances are in angstrom (Å) and the unpaired spin populations are shown with the indication of “S”. In the NCI analysis, the green clouds (visualized as color-filled reduced density gradient isosurface) indicate dispersion interaction. B 31P NMR studies on the role of CPA in the asymmetric catalytic systems.

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