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.

Tautomerism in liquid 1,2,3-triazole: a combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study / Bellagamba, Marco; Bencivenni, Luigi; Gontrani, Lorenzo; Guidoni, Leonardo; Sadun, Claudia. - In: STRUCTURAL CHEMISTRY. - ISSN 1040-0400. - STAMPA. - 24:3(2013), pp. 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

BELLAGAMBA, MARCO;BENCIVENNI, Luigi;GONTRANI, Lorenzo;GUIDONI, LEONARDO;SADUN, Claudia
2013

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.
1; 2; 3-triazole liquid phase; x-ray diffraction; molecular dynamics and density functional calculations; tautomers
01 Pubblicazione su rivista::01a Articolo in rivista
Tautomerism in liquid 1,2,3-triazole: a combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study / Bellagamba, Marco; Bencivenni, Luigi; Gontrani, Lorenzo; Guidoni, Leonardo; Sadun, Claudia. - In: STRUCTURAL CHEMISTRY. - ISSN 1040-0400. - STAMPA. - 24:3(2013), pp. 933-943. [10.1007/s11224-013-0206-4]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/514715
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