Intra- and Intermolecular Proton Transfer in 1 H (2 H )-1,2,3-Triazole Based Systems

作者：Zhen Zhou, Rui Liu, Jeng‐Han Wang, Siwen Li, Meilin Liu, Jean‐Luc Brédas · 发表于：The Journal of Physical Chemistry A · 年份：2006 · DOI：10.1021/jp057265q · 被引用次数：73 · 研究领域：Molecular Junctions and Nanostructures、Fuel Cells and Related Materials、Organic and Molecular Conductors Research

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.