Abstract
Quantum mechanical calculations on the (4-tert-butylphenyl)(3-sulfonatophenyl) (phenyl) phosphine/β-cyclodextrin inclusion complex werecarried out using semi-empirical calculations. Inclusion process pathways are describedand the most probable structures of the 1:1 complex are sought through a global potentialenergy scan. The calculations suggest that the most stable structure is obtained whenthe aromatic ring bearing the tert-butyl group is includedinto the hydrophobic cavity of the β-cyclodextrin from theside of the primary hydroxyl groups.
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Boukamel, N.B., Krallafa, A., Bormann, D. et al. Theoretical Investigations of the Inclusion Processes of (4-tert-butylphenyl) (3-sulfonatophenyl) (phenyl) Phosphine in β-Cyclodextrin. Journal of Inclusion Phenomena 42, 269–274 (2002). https://doi.org/10.1023/A:1016034323453
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DOI: https://doi.org/10.1023/A:1016034323453