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arXiv · 1301.4355

Tautomerism in liquid 1,2,3-triazole: a combined Energy-Dispersive X-Ray Diffraction, Molecular Dynamics and FTIR study

Marco Bellagamba·Luigi Bencivenni·Lorenzo Gontrani·Leonardo Guidoni·Claudia Sadun
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Abstract

In this work, we report a multitechnique (energy-dispersive X-Ray diffraction, computational methods and FT-IR spectroscopy) study of the tautomeric equilibrium of 1,2,3-triazole, one of the few small nitrogen-containing eterocycles liquid at room temperature. The T-2H form (C2v symmetry) is found to be strongly favored in gas and solid phases, whereas the neat liquid gives diffraction patterns that can be interpreted satisfactorily with the structure functions calculated from some molecular dynamics results for both T-2H and T-1H tautomers, although the T-2H form gives a slightly better agreement.

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Marco Bellagamba, Luigi Bencivenni, Lorenzo Gontrani, Leonardo Guidoni, Claudia Sadun. 2013-01-18. Tautomerism in liquid 1,2,3-triazole: a combined Energy-Dispersive X-Ray Diffraction, Molecular Dynamics and FTIR study. https://doi.org/10.1007/s11224-013-0206-4

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