PUB - Publikationen an der Universität Bielefeld

Two oppositely charged tribenzotriquinacene bowls, hexakis-ammonium ion A and hexacarboxylate B, assemble in water into stacked dimers rather than capsules. Significant upfield shifts of protons on the convex TBTQ surface and DFT-optimized structures confirm the interpenetrated AB stacking. Hexacation A also forms a predominant 2:1 capsule with mesitylenetrisulfonate C, but hexa-anion B competitively replaces C to yield the AB dimers. Curvature and charge complementarity favor AB stacking over A2C encapsulation, revealing a geometry- and entropy-governed exchange process.