| Table 7. Proton relay mechanism, R=Pha | ||||||
|---|---|---|---|---|---|---|
| Transition State | B3LYP+D3/TZVP/SCRF=DMSO | |||||
| Isomer | Conf. | ΔEb | ΔΔG298b | Pop. | 3D | DOIc |
| (S, R) [anti] |
1 | 3.79 | 5.15 | 23.03% | log | 10042/25820, pp7 |
| 2 | 4.21 | 3.65 | log | 10042/25821, pp8 | ||
| 4 | 1.55 | 2.58 | log | 10042/25165, pp9 | ||
| 5 | 0.03 | 0.69 | log | 10042/25155, pqb | ||
| 6 | 0.18 | 0.58 | log | 10042/25156, pqc | ||
| 7 | 2.88 | 3.43 | log | 10042/25822, pqd | ||
| 8 | 3.68 | 3.45 | log | 10042/25823, pqf | ||
| 9 | 2.85 | 3.12 | log | 10042/25166, pqg | ||
| 10 | 2.43 | 2.80 | log | 10042/25171, pqh | ||
| 11 | 2.70 | 3.95 | log | 10042/25167, pqj | ||
| 12 | 2.83 | 4.03 | log | 10042/25169, pqk | ||
| 13 | 2.15 | 3.96 | log | 10042/25172, pqm | ||
| (S, S) [syn] |
1 | 4.78 | 6.26 | 76.97% | log | 10042/25168, pqn |
| 2 | 3.65 | 3.56 | log | 10042/25170, pqp | ||
| 3 | 0.08 | 0.27 | log | 10042/25157, pqq | ||
| 4 | 0.00 | 1.06 | log | 10042/25158, pqr | ||
| 5 | 0.08 | 0.00 | log | 10042/25159, pqs | ||
| 6 | 0.95 | 0.93 | log | 10042/25173, pqt | ||
| 7 | 1.49 | 1.33 | log | 10042/25824, pqv | ||
| 8 | 2.56 | 2.56 | log | 10042/25825, pqw | ||
| 9 | 3.84 | 5.73 | log | 10042/25826, pqx | ||
| 10 | 3.00 | 4.90 | log | 10042/25827, pqz | ||
| 11 | 1.07 | 2.22 | log | 10042/25828, pq2 | ||
| 12 | 0.36 | 1.42 | log | 10042/25832, pq3 | ||
| 13 | 0.44 | 0.98 | log | 10042/25160, pq4 | ||
aBased on conformations derived from the transition states described in Table 1-4. b kcal mol-1 cPersistent identifier for digital repository entry. cDigital repository (doi) identifier for this table: qc3