Relative Gibbs free energy of inclusion (ΔG) and electrophilicity index (ω).
| Compound | ΔG inclusiona (kcal mol−1) | ω (eV) |
|---|---|---|
| TrF | — | 1.11 |
| TrCl | — | 1.17 |
| TrBr | — | 1.31 |
| TrI | — | 1.52 |
| TrBF4 | — | 3.48 |
| TrF@CM | 9.81 | 3.29 |
| TrCl@CM | −1.14 | 3.16 |
| TrBr@CM | −3.20 | 3.29 |
| TrI@CM | −2.41 | 3.46 |
| TrBF4@CM | −8.86 | 3.69 |
Referring to those of the host and the corresponding non-encapsulated guests.