Abstract
The C-alkylpyrogallol[4]arene macrocycles are known to form self-assembled dimeric and hexameric nanocapsules. Several conformations of alkyl-substituted pyrogallol[4]arenes have been found to be thermodynamically stable, with the most stable structures typically being a chair and cone. However, experimental evidence suggests that aryl-substituted pyrogallol[4]arenes exist in the chair conformation, implying that because for nanocapsule formation the cone is the necessary conformer of the subunits of these capsules, the chair must undergo some transition to the cone. To benchmark the intrinsic behavior of these systems, we here use quantum chemical calculations and molecular dynamics simulations to (1) investigate conformers of the R=H system and their solvent interactions to understand the structures and their relative stabilities, (2) explore interconversions between conformers, and (3) gain preliminary insight into the mechanism by which self-assembly of the nanocapsule occurs.
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