Holding it together: Four Self-Assembling Capsules in Polar Solvents

Recent work in the field of supramolecular chemistry has shown that molecular complexes can form successful capsules. Four complexes were computationally modeled in the gas phase, methanol, and water. The total free energies and components were analyzed to determine the interactions responsible for “capsuleness”. Solvation and Van der Waals energies contributed most to the capsule structure of a complex. Results may be applied to the design of capsules for effective drug-delivery systems.