| Table 7. 4-Piperidinone-Benzaldehyde-Proline | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Transition State | B3LYP/TZVP | B3LYP+D3/TZVP | |||||||||
| Diastereomer | Conformation | ΔE (kcal/mol) | ΔΔG (kcal/mol) | population | Jmol | Repository | ΔE (kcal/mol) | ΔΔG (kcal/mol) | population | Jmol | Repository |
| (S, R) [anti] | 1' | 0.00 | 0.05 | 99.87% | log | 10042/25119, 10.6084/m9.figshare.811885 | 0.00 | 0.00 | 93.82% | log | 10042/25124, 10.6084/m9.figshare.811891 |
| 1 | 0.58 | 0.00 | log | 10042/25120, 10.6084/m9.figshare.811886 | 0.35 | 0.12 | log | 10042/25125, 10.6084/m9.figshare.811892 | |||
| 2 | 0.94 | 0.41 | log | 10042/25812, 10.6084/m9.figshare.811887 | 0.54 | 0.01 | log | 10042/25126, 10.6084/m9.figshare.811893 | |||
| (S, S) [syn] | 1' | 4.70 | 5.25 | 0.12% | log | 10042/25121, 10.6084/m9.figshare.811888 | 3.19 | 4.36 | 6.14% | log | 10042/25127, 10.6084/m9.figshare.811894 |
| 1 | 3.70 | 4.13 | log | 10042/25122, 10.6084/m9.figshare.811889 | 1.00 | 1.86 | log | 10042/25128, 10.6084/m9.figshare.811895 | |||
| 2 | 3.73 | 4.18 | log | 10042/25123, 10.6084/m9.figshare.811890 | 0.98 | 1.54 | log | 10042/25129, 10.6084/m9.figshare.811896 | |||
| Cyclohexanone-Pyrrole-2-carboxaldehyde-Proline | |||||||||||
| Transition State | B3LYP/TZVP | B3LYP+D3/TZVP | |||||||||
| Diastereomer | Conformation | ΔE (kcal/mol) | ΔΔG (kcal/mol) | population | Jmol | Repository | ΔE (kcal/mol) | ΔΔG (kcal/mol) | population | Jmol | Repository |
| (S, R) [anti] | 1 | 0.00 | 0.00 | 98.44% | log | 10042/25135, 10.6084/m9.figshare.811905 | 1.59 | 0.00 | 61.64% | log | 10042/25139, 10.6084/m9.figshare.811909 |
| 2 | 0.39 | 0.45 | log | 10042/25136, 10.6084/m9.figshare.811906 | 1.84 | 0.11 | log | 10042/25140, 10.6084/m9.figshare.811911 | |||
| (S, S) [syn] | 1 | 0.90 | 2.45 | 1.56% | log | 10042/25137, 10.6084/m9.figshare.811907 | 0.00 | 0.19 | 38.36% | log | 10042/25816, 10.6084/m9.figshare.811910 |
| 2 | 1.54 | 2.92 | log | 10042/25138, 10.6084/m9.figshare.811908 | 0.59 | 0.51 | log | 10042/25141, 10.6084/m9.figshare.811912 | |||
| Acetone-Pyrrole-2-carboxaldehyde-Proline | |||||||||||
| Transition State | B3LYP/TZVP | B3LYP+D3/TZVP | |||||||||
| Diastereomer | Conformation | ΔE (kcal/mol) | ΔΔG (kcal/mol) | population | Jmol | Repository | ΔE (kcal/mol) | ΔΔG (kcal/mol) | population | Jmol | Repository |
| R | 1 | 0.32 | 0.00 | 98.14% | log | 10042/25130, 10.6084/m9.figshare.811897 | 2.41 | 0.34 | 47.04% | log | 10042/25815, 10.6084/m9.figshare.811901 |
| 2 | 0.00 | 0.17 | log | 10042/25131, 10.6084/m9.figshare.811898 | 1.83 | 0.10 | log | 10042/25133, 10.6084/m9.figshare.811903 | |||
| S | 1 | 0.75 | 2.52 | 1.86% | log | 10042/25813, 10.6084/m9.figshare.811899 | 0.57 | 0.32 | 52.96% | log | 10042/25132, 10.6084/m9.figshare.811902 |
| 2 | 0.57 | 2.35 | log | 10042/25814, 10.6084/m9.figshare.811900 | 0.00 | 0.00 | log | 10042/25134, 10.6084/m9.figshare.811904 | |||