Synthesis,Crystal Structure and Thermal Behavior of 4,5‐Diacetoxyl‐2‐(dinitromethylene)‐imidazolidine |
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Authors: | Kangzhen Xu Min Wang Hang Zhang Biao Yan Jirong Song Bozhou Wang Fengqi Zhao |
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Affiliation: | 1. Department of Chemical Engineering, Northwest University, Xi'an, Shaanxi 710069, China;2. The Palace Museum, Beijing 100009, China;3. Xi'an Modern Chemistry Research Institute, Xi'an, Shaanxi 710065, China |
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Abstract: | A new energetic material, 4,5‐diacetoxyl‐2‐(dinitromethylene)‐imidazolidine (DADNI), was synthesized by the reaction of 4,5‐dihydroxyl‐2‐(dinitromethylene)‐imidazolidine (DDNI) and acetic anhydride, and characterized by single crystal X‐ray diffraction. Crystal data for DADNI are monoclinic, space group C2/c, a=15.9167(3) Å, b=8.6816(4) Å, c=8.5209(3) Å, β=103.294(9)°, V=1145.9(3) Å3, Z=4, µ=0.150 mm−1, F(000)=600, Dc=1.682 g·cm−3, R1=0.0565 and wR2=0.1649. Thermal decomposition behavior of DADNI was studied and an intensely exothermic process was observed. The kinetic equation of the decomposition reaction is: dα/dT=(1016.64/β)×4α3/4exp(−1.582×105/RT). The critical temperature of thermal explosion is 163.76°C. The specific heat capacity of DADNI was studied with micro‐DSC method and theoretical calculation method. The molar heat capacity is 343.30 J·mol−1·K−1 at 298.15 K. The adiabatic time‐to‐explosion of DADNI was calculated to be 87.7 s. |
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Keywords: | crystal structure thermal behavior 4,5‐diacetoxyl‐2‐(dinitromethylene)‐imidazolidine (DADNI) 1,1‐diamino‐2,2‐dinitroethylene (FOX‐7) acetic anhydride |
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