Table 4.
Comparison of the relative solvation-free energies from IEF-PCM and Monte Carlo calculations. Corresponding dipole moments are indicated a.
| CH2Cl2 | Water | |||||
|---|---|---|---|---|---|---|
| PCM | MC | DM | PCM | MC | DM | |
| Oxazole | ||||||
| 1a → 1c | −17.0 | 0.25, 6.21 | −21.9 | −22.4 | 0.35, 6.52 | |
| 1c → 1d | −3.6 | 0.7 | 6.21, 7.35 | −4.9 | 9.1 | 6.52, 7.71 |
| 3b → 3c | −5.5 | 3.35, 5.15 | −6.4 | −7.6 | 3.54, 5.43 | |
| Thiazole | ||||||
| 2a → 2c | −14.2 | 0.58, 5.59 | −14.7 | −23.7 | 0.62, 5.90 | |
| 2c → 2d | −1.8 | 0.3 | 5.59, 7.08 | −5.1 | 8.1 | 5.90, 7.48 |
| 4b → 4c | −4.9 | 3.51, 5.33 | −6.2 | −5.8 | 3.75, 5.70 | |
| Isoxazole | ||||||
| 5a → 5c | −11.2 | −9.9 | 2.31, 4.88 | −14.3 | −17.7 | 2.43, 5.14 |
| 7b → 7c | 6.8 | 4.46, 0.89 | 9.4 | 8.1 | 4.67, 0.92 | |
| Isothiazole | ||||||
| 6a → 6c | −19.2 | 1.73, 5.34 | −24.7 | −40.3 | 1.84, 5.69 | |
| 8b → 8c | 4.4 | −1.9 | 4.27, 2.05 | 6.4 | 5.8 | 4.51, 2.17 |
a Energies in kJ/mol, IEF-PCM/B97D/aug-cc-pv(q+(d))z dipole moments along the transformations in Debye. ΔGsolv with opposite sign from PCM and MC in bold face.