Fig. 4: Three common steps of the 15 Octacid4•naphthalene self-assembly pathways at 298, 340, and 363 K. | Communications Chemistry

Fig. 4: Three common steps of the 15 Octacid4•naphthalene self-assembly pathways at 298, 340, and 363 K.

From: How neocarcerand Octacid4 self-assembles with guests into irreversible noncovalent complexes and what accelerates the assembly

Fig. 4

Octacid4 and naphthalene are in the stick and stick-and-ball models, respectively. Carbon and oxygen are in orange and red, respectively. Hydrogen, counter ion, and the naphthalene in the bulk phase are not displayed for clarity. The noncovalent interaction gradient isosurfaces show the intermolecular interactions using a blue–red scale with blue indicating strong attractions and red indicating strong repulsions. All conformations shown here were obtained directly (no energy minimization) from Simulation 34 of the 100 6320-ns simulations at 298 K. The isosurfaces reveal no major repulsion but increasing attraction between the two molecules throughout the pathway.

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