Table 2. Values of ΔE‡ (in kcal mol−1) of different sets of reactions calculated by DFT (level of theory – PBE-D3/TZVP (COSMO: ε = 50.28)) and the % ee, determined from stochastic simulations (Gillespie algorithm) for the 1c molecule.
| Fuel and catalyst | 1c reacting fuel (ΔE‡ in kcal mol−1) | 4c reacting fuel (ΔE‡ in kcal mol−1) | 3c reacting catalyst and water (ΔE‡ in kcal mol−1) | 2c reacting catalyst and water (ΔE‡ in kcal mol−1) | ee (pred.) (in%) | ee (exp.) (in%)16 |
|---|---|---|---|---|---|---|
| R, R-fuel and R-catalyst | 11.6 | 11.7 | 8.5 | 8.8 | 34.3 ± 1.2 | 41.0 |
| DIC and R-catalyst | 11.7 | 11.7 | 8.5 | 8.8 | 26.4 ± 0.8 | 35.0 |
| DIC and S-catalyst | 11.7 | 11.7 | 8.8 | 8.5 | −28.5 ± 1.1 | −35.0 |
| DIC and DMAP | 11.7 | 11.7 | 8.8 | 8.8 | −0.3 ± 1.5 | 0.0 |
| R, R-fuel and DMAP | 11.6 | 11.7 | 8.8 | 8.8 | 9.1 ± 1.0 | 7.0 |