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. Author manuscript; available in PMC: 2018 Sep 20.
Published in final edited form as: J Am Chem Soc. 2017 Sep 7;139(37):12994–13005. doi: 10.1021/jacs.7b04973

Table 2.

Steric effects of substrate and ligand on the stereoselectivity, the computed stereoselectivities are listed as ΔΔG‡ = ΔG‡(inversion) − ΔG‡(retention) in kcal/mol.

A. Steric effects of methyl substitution on substrate 3
Substrate Substitu-
ents		 ΔΔG‡
(PCy3)		 ΔΔG‡
(SIMes)
graphic file with name nihms904030t1.jpg 1–Me 3.6 2.4
2–Me 0.3 −1.7
3–Me 1.5 −2.7
4–Me 0.2 −3.4
5–Me 1.4 −1.9
6–Me 1.1 −2.8
7–Me 1.9 −2.7
B. Steric effects of ligand
Substrate ΔΔG‡
(PCy3)		 ΔΔG‡
(PtBu3)		 ΔΔG‡
(SIMes)		 ΔΔG‡
(SIPr)
3 1.1 −3.8 −1.6 −6.2