Table 3. Free Energy Differences at the M062X/6-31+G(d,p) Level of Theory in the Aqueous Phasea.
| 1,2-diketo systems |
1,3-diketo systems |
||||||
|---|---|---|---|---|---|---|---|
| ΔG⧧ | ΔG | NICS(1)zz | ΔG⧧ | ΔG | NICS(1)zz | ||
| 1-2W | 4.3 | –24.7 | –8.1 | ||||
| 2-2W | 25.4 | 2.8 | –1.5 | 6-2W | 16.5 | 0.8 | 9.1 |
| 3-2W | 22.8 | –3.9 | –1.9 | 7-2W | 15.6 | 0.8 | 3.2 |
| 4-2W | 24.2 | –3.3 | 0.7 | 8-2W | 16.0 | –0.1 | 3.1 |
| 5-2W | 39.1 | –1.0 | –5.2 | 9-2W | 20.3 | –0.9 | 2.4 |
| 5-2W > 2-2W > 3-2W > 4-2W > 1-2W | 9-2W > 6-2W > 8-2W > 7-2W | ||||||
a
Free energies are given in kcal/mol. The NICS(1)zz values for the TS structures are given in ppm.