Fig. 4: Mechanistic investigations.
From: Enantioconvergent nucleophilic substitution via synergistic phase-transfer catalysis
a, Spectroscopic evidence for the formation of [UPF] species. b, SKIE studies, predicted values and pseudo first-order kinetic plots. [RBr]0, initial concentration of bromide substrate; [RBr]t, concentration of bromide at time (t). c, Investigation into the enantiomeric excess of 1a and 2a via ex situ time course monitoring. d, Diastereomeric transition state structures (computed using: M06-2X-D3ZERO/def2-TZVPP (C, H) ma-def2-TZVPP). e, Proposed catalytic cycle. CLIP-HSQC, clean in-phase heteronuclear single quantum coherence; DFT, density functional theory; TS, transition state; tm, mixing time delay.
