Synthesis and physico-chemical studies of a novel bis [3,5-diamino-4H-1,2,4-triazol-1-ium] dichloride monohydrate

Authors

  • Mohamed Lahbib Mrad Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, 7021 Zarzouna
  • Mahjouba Ben Nasr Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, 7021 Zarzouna
  • Hassen Dhaouadi Faculté des Sciences de Tunis, Laboratoire de physique de la matière molle et de modélisation électromagnétique (LP3ME), Campus universitaire 2092 Tunis
  • Cherif Ben Nasr Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte

DOI:

https://doi.org/10.24297/jac.v10i3.6650

Keywords:

X-ray diffraction, IR spectroscopy, CP-MAS NMR, DFT calculations

Abstract

The title new compound, (C2H6N5+)2, 2Cl−.H2O, contains two 3,5-diamino-4H-1,2,4-triazol-1-ium cations, two chloride anions and one water molecule. The crystal structure is stabilized by O - H···Cl, N - H···Cl, N - H···O and N - H···N hydrogen bonds, one of them being a three-center interaction. Strong π - π stacking interactions between neighboring triazolium rings are present, with a centroid - centroid distance of 3.338 (7) Å. The exocyclic N atoms are sp2 hybridized, as evidenced by bond lengths and angles, in agreement with an enamine-imine tautomerism. A dielectric spectroscopic study of the title compound was performed. The 13C CP-MAS NMR spectrum is in agreement with crystallographic data. The infrared spectrum has been recorded at ambient temperature and interpreted on the basis of literature data. The temperature dependence of the imaginary part of the permittivity constant was analyzed with the Cole - Cole formalism in the temperature range 325 - 375 K.

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Published

2014-07-16

How to Cite

Mrad, M. L., Ben Nasr, M., Dhaouadi, H., & Ben Nasr, C. (2014). Synthesis and physico-chemical studies of a novel bis [3,5-diamino-4H-1,2,4-triazol-1-ium] dichloride monohydrate. JOURNAL OF ADVANCES IN CHEMISTRY, 10(3), 2468–2477. https://doi.org/10.24297/jac.v10i3.6650

Issue

Vol. 10 No. 3 (2014)

Section

Articles

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