(6) Relative to the noncovalent interaction gradient isosurfaces of dioxane that showed the stronger intramolecular repulsion in the half-chair conformation than that in the chair conformation (Fig. ), the isosurfaces of the Octacid4 complexes in the 43 self-assembly pathways of xylene, dioxane, and naphthalene at 298 K revealed no repulsion (or only a trace of repulsion for naphthalene) but increasingly strong attraction between Octacid4 and its guest in the self-assembly process (Figs. ). These observations are consistent with the report that the Corey-Pauling-Koltun space-filling models of xylene, dioxane, and naphthalene could be pushed (or pushed with effort for naphthalene) through portals of the space-filling model of Octacid4 , indicating that a repulsion-free path exists for Octacid4 to self-assemble with xylene, dioxane, and naphthalene. (7) Most importantly, the capturing of the self-assembly of Octacid4 with dioxane, xylene, and naphthalene in the simulations at 298 K is consistent with the Octacid4 complexation with these guests detected in the NMR experiments at 298 K .