Table 2.
Calculated binding energies for 5 and 6 with 1a-f, 3a-c, and 4a-c.a
| –ΔHbinding (kcal/mol) | –ΔHbinding (kcal/mol) | ||||
|---|---|---|---|---|---|
| 5 | 6 | 5 | 6 | ||
| 1a | 8.18 | 8.17 | 3a | 10.88 | 9.40 |
| 1b | 3.69 | 5.19 | 3b | 5.18 | 7.41 |
| 1c | 5.26 | 6.63 | 3c | 3.98 | 8.53 |
| 1d | 6.90 | 7.69 | 4a | 12.69 | 8.13 |
| 1e | 6.44 | 7.91 | 4b | 7.96 | 8.17 |
| 1f | 5.33 | 6.05 | 4c | 10.83 | 6.96 |
a
Calculated using Gaussian 09, B3LYP/6-31+G(d,p), with IEF-PCM solvation model for CHCl3. Binding energies correspond to the difference in ZPE-corrected energies from the host-guest complexes and the isolated host and guest species.