Fig. 6: Mechanistic studies based on Fe4.
a Deuterium experiments indicate the presence of transfer hydrogenation and a kinetic isotope effect (KIE) in the catalytic system. b Dimensional NMR tests reveal that Fe4 maintains similar 3D structures in both solid and solution states. c DFT calculations of reaction pathway. Calculations identify additional stabilizing factors, such as hydrogen bonds, that help stabilize the 3D structure of Fe4. The calculated transition states, TSS and TSR, show that the C–H···O contact (b₆ = 2.354 Å) is the major contributor to enantiocontrol.
