  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.
