Fig. 6: Three conformational clusters of the 40 Octacid4•p-xylene self-assembly pathways at 298 K. | Communications Chemistry

Fig. 6: Three conformational clusters of the 40 Octacid4•p-xylene self-assembly pathways at 298 K.

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

Fig. 6

a The most-populated cluster with two nearly orthogonal linkers that strongly attract p-xylene. b The less-populated cluster with two nearly parallel linkers that moderately attract p-xylene. c The least-populated cluster with two nearly-coplanar linkers that weakly attract p-xylene. 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 Simulations 17 for a, 7 for b, and 36 for c of the 40 14,251.6-ns simulations at 298 K.

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