Abstract
The molecular-level organization of 1H-1,2,3-triazole in the liquid state is described as an extended hydrogen-bonded network, reminiscent of linear solution-phase polymer chains. Raman, IR, and no-D NMR spectroscopic data interpreted using density functional theory (DFT) computations reveal no evidence of the lower-energy 2H- tautomer or isolated 1H- monomers. Spectroscopic and computational results are consistent with an extended network of strong intermolecular hydrogen bonds throughout the pure liquid and explain earlier X-ray and solution-phase studies. Our computations indicate that the Gibbs free energy of ring-like structures for the most part increases with the number of fragments whereas it decreases for extended chain-like structures. These results are contrary to the ring-like structures that would be much more stable in the gas phase and suggest that in the liquid state this unique molecule possesses long-range structural characteristics that likely play important roles in applications including fuel cells and could be the origin of its low melting point compared to other nitrogen containing heterocyclic molecules.
Recommended Citation
A. E. Williams et al., "Liquid 1H-1,2,3-Triazole Interpreted as a Continuous, Self-Assembled Hydrogen-Bonded Linear Network," Journal of Physical Chemistry A, vol. 129, no. 40, pp. 9195 - 9203, American Chemical Society, Oct 2025.
The definitive version is available at https://doi.org/10.1021/acs.jpca.5c04341
Department(s)
Chemistry
International Standard Serial Number (ISSN)
1520-5215; 1089-5639
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2025 American Chemical Society, All rights reserved.
Publication Date
09 Oct 2025
PubMed ID
41024349
Comments
University of Mississippi, Grant CHE-1532079