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Molecular parameters of the most stable β-CD/PP and β-CD/PPH+ inclusion complexes in A and B configurations, as given by the in aqua PM3 calculations.
| Parameter | β-CD/PP | β-CD/PPH+ | ||
| A orientation | B orientation | A orientation | B orientation | |
| ΔE (kJ/mol) | −11.4 | −17.1 | −12.15 | −34.44 |
| p (D) | 10.587 | 4.278 | 20.429 | 4.559 |
