Experimental Data for: Tuning the free energy of host–guest encapsulation by cosolvent

This study experimentally and theoretically investigated the encapsulation of tetraethylammonium chloride in the supramolecular cages [Ga4L6]12− and [In4L6]12− in mixed DMSO/water solvents, demonstrating that even moderate variations in solvent composition can significantly affect entropy and guest binding.

The THz spectral data capture how the local solvent structure within hydrophobic nanocages influences host–guest interactions. The study shows that the addition of small amounts of dimethyl sulfoxide (DMSO, around 10%) leads to the preferential residence of a single DMSO molecule inside the cage cavity. This effect markedly alters the entropic contribution (ΔS) of the encapsulation process, which can be attributed to the effective reduction of the accessible cavity volume.