Intra- and Intermolecular Proton Transfer in 1H(2H)-1,2,3-Triazole Based Systems
- 1 February 2006
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 110 (7), 2322-2324
- https://doi.org/10.1021/jp057265q
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.Keywords
This publication has 10 references indexed in Scilit:
- Promotion of Proton Conduction in Polymer Electrolyte Membranes by 1H-1,2,3-TriazoleJournal of the American Chemical Society, 2005
- The Ionic Hydrogen BondChemical Reviews, 2005
- Proton Transfer in Heterocycle CrystalsPhysical Review Letters, 2004
- Modulation of reaction barriers by generating reactive intermediates: double proton transfer reactionsPhysical Chemistry Chemical Physics, 2003
- High-Resolution Solid-State NMR Studies of Imidazole-Based Proton Conductors: Structure Motifs and Chemical Exchange from 1H NMRThe Journal of Physical Chemistry B, 2002
- The diffusion mechanism of an excess proton in imidazole molecule chains: first results of an ab initio molecular dynamics studySolid State Ionics, 2001
- Basicity of N-H- and N-Methyl-1,2,3-triazoles in the Gas Phase, in Solution, and in the Solid State − An Experimental and Theoretical StudyEuropean Journal of Organic Chemistry, 2001
- 1,2-Proton shifts in pyrazole and related systems: a computational study of [1,5]-sigmatropic migrations of hydrogen and related phenomena †Journal of the Chemical Society, Perkin Transactions 2, 1998
- Proton Conductivity: Compounds and their Structural and Chemical PeculiaritiesBerichte der Bunsengesellschaft für physikalische Chemie, 1992
- The tautomerism of 1,2,3‐triazole, 3(5)‐methylpyrazole and their cationsJournal of Computational Chemistry, 1989