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. Author manuscript; available in PMC: 2023 Sep 19.
Published in final edited form as: ACS Catal. 2022 May 5;12(10):5961–5969. doi: 10.1021/acscatal.2c00231

Table 1.

Computed Kinetic and Thermodynamic Contributions to Product Enantiomeric Excess in the Hydrogenation Reactions of Scheme 1a

substrate 1e 1k 1g 1h
ΔGE 8.14 9.02 7.60 9.50
ΔGZ 7.58 8.06 7.54 7.35
ΔGE/ΔGZ 1.07 1.12 1.01 1.29
ΔGeqE −8.68 −10.12 −12.39 −10.59
ΔGeqZ −9.84 −10.29 −13.86 −10.62
ΔGeqE/ΔGeqZ 0.88 0.98 0.89 1.00
product b 0.95 1.10 0.90 1.29
a

Free energy values in kcal/mol.

b

Product = (ΔGEGZ) * (ΔGeqEGeqZ).