Experimental Thermodynamics and Molecular Mechanics Calculations of Inclusion Complexes of 9-Methyl Anthracenoate and 1-Methyl Pyrenoate with β-Cyclodextrin

Steady-state fluorescence and molecular mechanics calculations were used to study the inclusion complexes of 9-methyl anthracenoate (MA) and 1-methyl pyrenoate (ΜP) with β-cyclodextrin (βCD). Binding constants of 1:1 complexes at different temperatures were obtained from the analysis of the fluorescence enhancement of the βCD solutions with respect to the MA or MP free chromophores. The thermodynamic parameters Δ H and Δ S were also obtained. Molecular mechanics calculations were applied to study both inclusion processes in vacuo and in the presence of water as a solvent. Complexation is mainly due to nonbonded van der Waals host−βCD interactions. Both MA and MP penetrate only partially into the βCD cavity.