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Article

ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases

Institute of Chemistry, Martin-Luther-Universität Halle-Wittenberg, von-Danckelmann-Platz 4, 06120 Halle, Germany
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Author to whom correspondence should be addressed.
Academic Editor: Benedito José Costa Cabral
Molecules 2020, 25(23), 5722; https://doi.org/10.3390/molecules25235722
Received: 27 October 2020 / Revised: 28 November 2020 / Accepted: 1 December 2020 / Published: 3 December 2020
(This article belongs to the Special Issue Describing Bulk Phase Effects with Ab Initio Methods)
The research in storage and conversion of energy is an everlasting process. The use of fuel cells is very tempting but up to now there are still several conceptual challenges to overcome. Especially, the requirement of liquid water causes difficulties due to the temperature limit. Therefore, imidazoles and triazoles are increasingly investigated in a manifold of experimental and theoretical publications as they are both very promising in overcoming this problem. Recently, triazoles were found to be superior to imidazoles in proton conduction. An ab-initio molecular dynamics simulation of pure triazole phases for investigating the behavior of both tautomer species of the triazole molecule has never been done. In this work, we investigate the structural and dynamical properties of two different solid phases and the liquid phase at two different temperatures. We are able to show how the distinct tautomers contribute to the mechanism of proton conduction, to compute dynamical properties of the four systems and to suggest a mechanism of reorientation in solid phase. View Full-Text
Keywords: ab-initio molecular dynamics; proton conductivity; crystal structure; hydrogen bond network; tautomerism; fuel cell; pi-pi-stacking; diffusion coefficient ab-initio molecular dynamics; proton conductivity; crystal structure; hydrogen bond network; tautomerism; fuel cell; pi-pi-stacking; diffusion coefficient
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MDPI and ACS Style

Peschel, C.; Dreßler, C.; Sebastiani, D. ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases. Molecules 2020, 25, 5722. https://doi.org/10.3390/molecules25235722

AMA Style

Peschel C, Dreßler C, Sebastiani D. ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases. Molecules. 2020; 25(23):5722. https://doi.org/10.3390/molecules25235722

Chicago/Turabian Style

Peschel, Christopher, Christian Dreßler, and Daniel Sebastiani. 2020. "ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases" Molecules 25, no. 23: 5722. https://doi.org/10.3390/molecules25235722

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