Table 4. The relative conformational energies in gas-phase and different solvent environments in SMD solvation models.
| Energy (kJ mol−1) | ||||
|---|---|---|---|---|
| Solvent | Conformer A | Conformer B | Conformer C | Conformer D |
| Gas | 9.21 | 0.00 | 0.07 | 6.26 |
| DMF | 2.70 | 0.66 | 0.00 | 2.97 |
| DMSO | 2.60 | 0.66 | 0.00 | 2.92 |
| DMAC | 2.70 | 0.66 | 0.00 | 2.97 |