Intra- and intermolecular proton transfer in 1H(2H)-1,2,3-triazole based systems

Hartree-Fock ab initio and density functional theory calculations suggest that intra- and intermolecular proton transfer between neutral and protonated triazole tautomers play a vital role in the observed dramatic proton conduction in triazole-based polymer electrolyte membranes.