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.
Zhen
Z
Zhou
Rui
R
Liu
Jenghan
J
Wang
Siwen
S
Li
Meilin
M
Liu
Jean-Luc
JL
Brédas