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Tautomerism in liquid 1,2,3-triazole: a combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study

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Abstract

In this work, we report a multitechnique (energy-dispersive X-ray diffraction, computational methods, and FTIR 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 (C 2v 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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Acknowledgments

The authors thank the CASPUR consortium for the computing facilities used in this work (Standard 2,012 grants std12-011 and std12-034). L. Gontrani acknowledges support from the FIRB “Futuro in Ricerca” research project (RBFR086BOQ_001, “Structure and dynamics of ionic liquids.”

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Authors and Affiliations

  1. Dipartimento di Chimica, Università di Roma “La Sapienza”, P.le Aldo Moro 5, 00185, Rome, Italy

    Marco Bellagamba, Luigi Bencivenni & Claudia Sadun

  2. CNR-Istituto di Struttura della Materia, Area della Ricerca di Roma Tor Vergata, Via del Fosso del Cavaliere 100, I-00133, Rome, Italy

    Lorenzo Gontrani

  3. Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi de L’Aquila, Via Vetoio 2, I- 67100, Coppito, L’Aquila, Italy

    Leonardo Guidoni

Authors
  1. Marco Bellagamba
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  2. Luigi Bencivenni
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  3. Lorenzo Gontrani
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  4. Leonardo Guidoni
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  5. Claudia Sadun
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Corresponding author

Correspondence to Lorenzo Gontrani.

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This study is dedicated to Prof. Aldo Domenicano on the occasion of his 75th birthday.

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Bellagamba, M., Bencivenni, L., Gontrani, L. et al. Tautomerism in liquid 1,2,3-triazole: a combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study. Struct Chem 24, 933–943 (2013). https://doi.org/10.1007/s11224-013-0206-4

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  • DOI: https://doi.org/10.1007/s11224-013-0206-4

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