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Cation-π Binding Energies (kcal/mol)a
| Indole | F-Indole | F2-Indole | F3-Indole | F4-Indole | |
|---|---|---|---|---|---|
| 5 | 5,7 | 5,6,7 | 4,5,6,7 | ||
| Sodium | 32.7 | 28.8 | 25.7 | 22.5 | 18.9 |
| Tetramethylammonium (3) | 15.2 | 13.5 | 11.9 | 10.1 | 9.1b |
M06/6-31G(d,p) calculations; full geometry optimization unless otherwise noted
Binding energy obtained via single point method
