One-Pot Synthesis, Crystal Structure, and Thermal Decomposition Behavior of 1,1ʹ-Diamino-4,4ʹ,5,5ʹ-Tetranitro-2,2ʹ-Biimidazole

Qing Ma*, Huanchang Lu, Longyu Liao, Guijuan Fan, Jinglun Huang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


1,1ʹ-Diamino-4,4ʹ,5,5ʹ-tetranitro-2,2ʹ-biimidazole (DATNBI) was synthesized, by employing one-pot facile method, from 4,4ʹ,5,5ʹ-tetranitro-2,2ʹ-biimidazole. The crystal structure was determined by X-ray diffraction for the first time. DATNBI crystallized in monoclinic system P21/c, with a crystal density of 1.934 g cm−3 at 293(2) K and 2.019 g cm−3 at 130(2) K, respectively. Its crystal parameters at 293 K are a = 4.8833(15) Å, b = 6.960(2) Å, c = 6.928(4) Å, α = γ = 90°, β = 93.418(6)°, V = 591.1(3) Ǻ3, Z = 2, μ = 0.178 mm−1, and F(000) = 348. The thermal stability and non-isothermal kinetics of DATNBI were studied by differential scanning calorimeter (DSC) with heating rates of 5, 10, 15, and 20 K min−1. The apparent activation energy (Ea) at the first decomposition peak calculated by Kissinger, Ozawa, and Starink equations were 85.50, 89.67, and 86.10 kJ mol−1, respectively. For the second peak, these were 116.49, 119.82, and 117.45 kJ mol−1, respectively, with individual pre-exponential factors lnA = 18.40 s−1 and lnA = 25.11 s−1. The thermogravimetry-Fourier transform infrared spectroscopy (TG-FTIR) analysis of thermal decomposition products reveals that the main decomposition gas products are H2O, N2O, CO2, and NO2. Based on the new crystalline densities, the detonation velocity and pressure predicted by EXPLO5 are 9062 m s−1 and 36.4 GPa, respectively.

Original languageEnglish
Pages (from-to)239-249
Number of pages11
JournalJournal of Energetic Materials
Issue number2
StatePublished - 3 Apr 2017
Externally publishedYes


  • 1,1ʹ-diamino-4,4ʹ,5,5ʹ-tetranitro-2,2ʹ-biimidazole crystal structure
  • differential scanning calorimeter combined with infrared spectrum
  • thermal kinetics


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