Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

A Low Sensitivity Energetic Salt Based on Furazan Derivative and Melamine: Synthesis, Structure, Density Functional Theory Calculation, and Physicochemical Property

Li, X.[Xin], Liu, X.[Xiangyu], Zhang, S.[Sheng], Wu, H.[Haipeng], Wang, B.-Z.[Bo-Zhou], Yang, Q.[Qi], Wei, Q.[Qing], Xie, G.[Gang], Chen, S.[Sanping], Gao, S.-L.[Sheng-Li]
J. Chem. Eng. Data 2016, 61, 1, 207-212
ABSTRACT
Reaction of 4,4'-oxybis[3,3'-(1H-5-tetrazol)]furazan (H2BTFOF, 1) with melamine (MA) leads to a energetic salt (MA+)*(HBTFOF-)*H2O (2). The structure of 2 was characterized by single-crystal X-ray analysis. Thermogravimetry analysis indicates that the main framework of 2 possesses good thermal stability up to 501 K. Optimized structure, total energy and the frontier orbital energy of 2 were investigated in detail. As to the thermodecomposition reaction of the main framework for 2, the nonisothermal thermokinetics parameters were obtained by Kissinger s and Ozawa s methods. The standard molar enthalpy of formation of 2 was calculated as being (518.55 +- 6.30) kJ*mol 1 from the constant-volume combustion energy determined by a rotating-bomb microcalorimeter. Importantly, 2 has a very low sensitivity to friction (greater than360 N) and impact (38 J), which makes it of interest in new environmentally friendly, insensitive energetic materials.
Compounds
# Formula Name
1 CO2 carbon dioxide
2 N2 nitrogen
3 H2O water
4 O2 oxygen
5 C9H10N18O4 4,6-diamino-1,3,5-triazin-2-aminium 5-(4-((4-(1H-tetrazol-5-yl)-1,2,5-oxadiazol-3-yl)oxy)-1,2,5-oxadiazol-3-yl)tetrazol-1-ide monohydrate
Datasets
The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type Compound-# Property Variable Constraint Phase Method #Points
  • POMD
  • 5
  • Mass density, kg/m3 ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • X-ray diffraction
  • 1
  • RXND
  • 5
  • 1
  • 2
  • 3
  • 4
  • Specific internal energy of reaction at constant volume, J/g
  • Static bomb calorimetry
  • 1