APPLICATION OF FREE-ENERGY PERTURBATION CALCULATIONS TO THE TENNIS BALL DIMER - WHY IS CF4 NOT ENCAPSULATED BY THIS HOST

We present free energy calculations on the encapsulation of CH4, CHCl3 , and CF4 in a dimeric organic host in CHCl3 as solvent. While we can qualitatively reproduce the fact that CHCl3 is observed to be bound on ly weakly by the host, our calculations predict that the binding of CF 4 is only slightly disfavored over the binding of CH4. This is in cont rast to experimental results, where no indication of CF4 encapsulation could be found (see note added in proof).