Theoretical investigations of the inclusion processes of (4-tert-butylphenyl) (3-sulfonatophenyl) (phenyl) phosphine in β-cyclodextrin

Quantum mechanical calculations on the (4-tert-butylphenyl) (3-sulfonatophenyl) (phenyl) phosphine/beta-cyclodextrin inclusion complex were carried out using semi-empirical calculations. Inclusion process pathways are described and the most probable structures of the 1:1 complex are sought through a global potential energy scan. The calculations suggest that the most stable structure is obtained when the aromatic ring bearing the tert-butyl group is included into the hydrophobic cavity of the beta-cyclodextrin from the side of the primary hydroxyl groups.