Table 3.
Solvation free energy comparison for various HMMM solvents. Solvation free energies are the difference in free energy between a compound in a vacuum and the same compound in solution.79 This is computed in three steps, 1. an annihilation free energy for the compound in vacuum, which is only nonzero for DCLE due to its internal nonbonded interactions, 2. a transition for an annihilated compound from vacuum to solution, which is always zero, and 3. a creation free energy for the compound in solution, with the sum for all three steps reported here.
| ΔG Water as Solute (kcal/mol) | ΔG Water as Solvent (kcal/mol) | |
|---|---|---|
| DCLE | −1.74 ± 0.03 | −0.30 ± 0.04 |
| SCSM | 2.12 ± 0.04 | 1.68 ± 0.03 |
| SCSE | 0.28 ± 0.02 | 3.07 ± 0.03 |