Fig. 6: Relationship between the cavity volume and shape of the E- and P-nanocube and guest molecules. | Nature Communications

Fig. 6: Relationship between the cavity volume and shape of the E- and P-nanocube and guest molecules.

From: Selection of self-assembled configurational isomers from a dynamic library via a multivariant optimization process

Fig. 6: Relationship between the cavity volume and shape of the E- and P-nanocube and guest molecules.The alternative text for this image may have been generated using AI.

a Plot of the cavity volume of the E- and P-nanocubes versus the total guest volume of the guest molecules (Supplementary Tables 1 and 2). The cavity volumes were estimated from the energy-minimized structures of (G)2⊂E-[26]12+ and (G)3⊂P-[26]12+ using molecular mechanics calculations. There is a clear boundary between the E- and P-nanocubes in terms of the cavity volume and total guest volume. b The preference of the E- and P-nanocubes for disubstituted benzene derivatives. The ortho- and meta-isomers prefer the E-nanocube, whereas the para-isomer prefers the P-isomer. Functional groups also affect preferences. 1H NMR spectra for these results are shown in Supplementary Figs. 30–35.

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