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.

Bellagamba, M., Bencivenni, L., Gontrani, L., Guidoni, L., Sadun, C. (2013). Tautomerism in liquid 1,2,3-triazole: a combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study. STRUCTURAL CHEMISTRY, 24(3), 933-943 [10.1007/s11224-013-0206-4].

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

Gontrani, Lorenzo
Investigation
;
2013-01-01

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.
2013
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore CHIM/02 - CHIMICA FISICA
English
1,2,3-triazole liquid phase
Tautomers
X-ray diffraction
Molecular dynamics and density functional calculations
Bellagamba, M., Bencivenni, L., Gontrani, L., Guidoni, L., Sadun, C. (2013). Tautomerism in liquid 1,2,3-triazole: a combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study. STRUCTURAL CHEMISTRY, 24(3), 933-943 [10.1007/s11224-013-0206-4].
Bellagamba, M; Bencivenni, L; Gontrani, L; Guidoni, L; Sadun, C
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/294528
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