Table 2. LC-ωPBE/6-311++G**-Calculated Thermodynamic Functions and Parameters [H, G (in hartree), and S (in cal mol–1K–1)] for the Axial and Equatorial Conformations of Compounds 1–3.
| LC-ωPBE/6-311++G** |
||||||
|---|---|---|---|---|---|---|
| H | S | G | ΔHa | ΔSa | ΔGa | |
| 1-ax | –351.237685 | 78.331 | –351.274903 | 0.00 | 0.000 | 0.00 |
| 1-eq | –351.228892 | 78.942 | –351.266399 | 0.008793(5.52)a | 0.611 | 0.008504(5.34)a |
| 2-ax | –711.506266 | 80.353 | –711.544444 | 0.00 | 0.000 | 0.00 |
| 2-eq | –711.499679 | 81.195 | –711.538258 | 0.006587(4.13)a | 0.842 | 0.006186(3.88)a |
| 3-ax | –2825.185238 | 82.978 | –2825.224663 | 0.00 | 0.000 | 0.00 |
| 3-eq | –2825.178974 | 83.892 | –2825.218834 | 0.006264(3.93)a | 0.914 | 0.005829(3.66)a |