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 Brédas

doi:10.1021/jp057265q

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 Brédas

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

60 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 language	English (US)
Pages (from-to)	2322-2324
Number of pages	3
Journal	Journal of Physical Chemistry A
Volume	110
Issue number	7
DOIs	https://doi.org/10.1021/jp057265q
State	Published - Feb 23 2006
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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@article{af1e8ca4c09e47f682b588f729e507fb,

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

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.",

author = "Zhen Zhou and Rui Liu and Jenghan Wang and Siwen Li and Meilin Liu and Br{\'e}das, {Jean Luc}",

year = "2006",

month = feb,

day = "23",

doi = "10.1021/jp057265q",

language = "English (US)",

volume = "110",

pages = "2322--2324",

journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

number = "7",

}

TY - JOUR

T1 - Intra- and intermolecular proton transfer in 1H(2H)-1,2,3-triazole based systems

AU - Zhou, Zhen

AU - Liu, Rui

AU - Wang, Jenghan

AU - Li, Siwen

AU - Liu, Meilin

AU - Brédas, Jean Luc

PY - 2006/2/23

Y1 - 2006/2/23

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=33644886609&partnerID=8YFLogxK

U2 - 10.1021/jp057265q

DO - 10.1021/jp057265q

M3 - Article

C2 - 16480289

AN - SCOPUS:33644886609

SN - 1089-5639

VL - 110

SP - 2322

EP - 2324

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 7

ER -

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

Abstract

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