This study focuses on elucidating the origin of previously reported experimental findings on protonated zinc-seamed pyrogallol[4]arene nanoassemblies. In particular, we investigate the possibility that the capsular framework itself is protonated using electronic structure calculations of proton affinities and gas-phase basicities, making comparisons among pyrogallol building blocks, pyrogallol-based macrocycles, and ligated and non-ligated zinc-seamed pyrogallol[4]arene nanocapsules.

ZnPgC<sub>0</sub> + H<sup>+</sup> → ZnPgC<sub>0</sub>H<sup>+</sup>

ZnPgC₀ + H⁺ → ZnPgC₀H⁺

Collin Mayhan

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