Fig. 5: Proposed catalytic cycle and computational studies.
From: Organocatalytic asymmetric synthesis of Si-stereogenic silacycles
a Proposed catalytic cycle. b Free energy profile of the catalytic cycle calculated at CPCM(Toluene)-ωB97M-V/(ma)-def2-TZVPP//r2SCAN-3c level of theory. The thermal corrections were calculated at 173.15 K. The energy profile leading to the major enantiomer is depicted in black, and the one to the minor enantiomer is in red. The calculated yield and enantiomeric ratio are given by the ratio between 2, 2’, and 8 + 8’ based on the Boltzmann distribution (see the Supplementary Information for details). c Visualized structure of TS4 leading to the covalent adduct 8. Substrate is depicted in magenta.
