Structural Insights into Proton Conduction in Gallic Acid–Isoniazid Cocrystals

Abstract

Hydrated cocrystal of gallic acid–isoniazid displays a single crystal-to-single crystal transformation upon dehydration, resulting in a difference of three orders of magnitude in proton conduction. The conduction pathway is shown to follow the Grotthus mechanism, supported by theoretical (DFT) calculations.