Table 1.
Computed Kinetic and Thermodynamic Contributions to Product Enantiomeric Excess in the Hydrogenation Reactions of Scheme 1a
substrate | 1e | 1k | 1g | 1h |
---|---|---|---|---|
ΔG‡E | 8.14 | 9.02 | 7.60 | 9.50 |
ΔG‡Z | 7.58 | 8.06 | 7.54 | 7.35 |
ΔG‡E/ΔG‡Z | 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 |
Free energy values in kcal/mol.
Product = (ΔG‡E/ΔG‡Z) * (ΔGeqE/ΔGeqZ).