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

Zhen Zhou, Rui Liu, Jenghan Wang, Siwen Li, Meilin Liu*, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

53 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)2322-2324
Number of pages3
JournalJournal of Physical Chemistry A
Volume110
Issue number7
DOIs
StatePublished - Feb 23 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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