Table 3. B3LYP/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.
| B3LYP/6-311++G** |
||||||
|---|---|---|---|---|---|---|
| H | S | G | ΔHa | ΔSa | ΔGa | |
| 1-ax | –351.447593 | 78.843 | –351.485054 | 0.00 | 0.000 | 0.00 |
| 1-eq | –351.439751 | 79.346 | –351.477451 | 0.007842(4.92)a | 0.503 | 0.007603(4.77)a |
| 2-ax | –711.803039 | 81.072 | –711.841559 | 0.00 | 0.000 | 0.00 |
| 2-eq | –711.797387 | 81.853 | –711.836278 | 0.005652(3.55)a | 0.781 | 0.005281(3.31)a |
| 3-ax | –2825.724623 | 83.830 | –2825.764454 | 0.00 | 0.000 | 0.00 |
| 3-eq | –2825.719303 | 84.680 | –2825.759537 | 0.00532(3.34)a | 0.850 | 0.004917(3.09)a |