Table 2.
Relative Conformational Free Energiesa in the Gas-Phase, Carbon Tetrachloride, Chloroform, Methanol and Aqueous Solutions for the More Stable Minimum Energy Conformationsb of Ac-Dbzg-NHMe.
| # | ΔGgp | ΔGcc14 | ΔGchl | ΔGMet | ΔGwater |
|---|---|---|---|---|---|
| C7-I | 0.7 | 2.8 | 4.8 | 7.7 | 8.9 |
| C7-II | 1.3 | 3.1 | 4.7 | 6.9 | 7.9 |
| C5-I | 1.1 | 1.9 | 3.1 | 4.9 | 5.4 |
| C5-II | 0.0c | 0.0 | 0.0 | 0.0 | 0.0 |
| α' | 2.7 | 4.0 | 5.5 | 6.9 | 5.9 |
| C5-III | 4.9 | 6.2 | 7.6 | 8.8 | 9.2 |
| C7-III | 4.2 | 5.4 | 6.7 | 8.8 | 9.8 |
| C7-IV | 4.0 | 5.6 | 7.1 | 9.5 | 10.6 |
| C7-V | 3.7 | 5.5 | 7.4 | 10.4 | 11.4 |
a
In kcal/mol.
b
Minima with relative energy lower than 5.0 kcal/mol in the gas-phase.
c
E= -997.014910 a.u.