(2) As described above, the simulations using the fully deprotonated Octacid4 under various conditions all captured the self-assembly of Octacid4 with dioxane, xylene, and naphthalene, but no autonomous complexation was observed under the same conditions if the octa-ionic host was replaced by the neutral host. These results are consistent with the use of the Octacid4 solution containing the sodium borate buffer at pH 9 to detect the Octacid4•guest complexation in the NMR experiments and the phase-transfer catalysis undergirding those NMR experiments.