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. Author manuscript; available in PMC: 2020 Nov 2.
Published in final edited form as: J Am Chem Soc. 2020 Jul 1;142(28):12394–12399. doi: 10.1021/jacs.0c04725

Figure 2.

Figure 2.

Computational studies. (A) Optimized transition-state structures for carbene insertion into the Si–H bond with a tetraformate dirhodium (Rh2(O2CH)4) as a model catalyst. (B) Structures of optimized transition states for the Si–H bond insertion of asymmetrically substituted diphenylcarbene formed from C1. ONIOM partitioning of the transition-state geometry, with the atoms shown opaque modeled with density functional theory (DFT), and the atoms shown transparent modeled with the universal force field (UFF). The relative Gibbs free energies with single-point corrections are given in kcal mol−1. (C) Favorable enantio-determining transition- state structure for the Si–H bond insertion of asymmetrically substituted diphenylcarbene (R1 = NO2, R2 = OMe) formed from C1.