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Molecular Structure and Thermal Behavior of 3,6-Dihydrazino-l,2,4,5-Tetrazine Nitrate

机译:3,6-二肼基-1,2,4,5-硝酸四嗪的分子结构和热行为

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The single crystal of 3,6-dihydrazino-l,2,4,5-tetrazine nitrate (DHTz·HNO3) developed in binol/ethanol, is monoclinic, space group C2/c, with a=13.136(3)?, b=8.375(2)?, c=10.277(2)?, V=991.2(4)?3, β=118.748°(2), Z=4. The thermal behavior of the title compoud was studied under a non-isothermal condition by DSC techniques. The result exhibits that DHTz·HNO3 undergoes a highly exothermic decomposition reaction process under a nonlinear isotherm rate, the apparent activation energy (Ea) and pre-exponential factor (A) of the exothermic decomposition reaction are 100.71 kJ·mol-1 and 1010.83 s-1, respectively. The entropy of activation (ΔS≠), enthalpy of activation (ΔH≠) and free energy of activation (ΔG≠) are -39.57 J·mol-1·K-1, 99.87 kJ·mol-1 and 114.85 kJ·mol-1, respectively.
机译:在甲醇/乙醇中形成的3,6-二肼基-1,2,4,5-四嗪硝酸盐(DHTz·HNO3)单晶是单斜晶系,空间群C2 / c,a = 13.136(3)?, b = 8.375(2)θ,c = 10.277(2)θ,V = 991.2(4)θ3,β= 118.748°(2),Z = 4。通过DSC技术在非等温条件下研究了标题化合物的热行为。结果表明,DHTz·HNO3在非线性等温线速率下经历了高放热分解反应过程,放热分解反应的表观活化能(Ea)和预指数因子(A)分别为100.71 kJ·mol-1和1010.83 s。 -1。活化的熵(ΔS≠),活化的焓(ΔH≠)和活化的自由能(ΔG≠)为-39.57 J·mol-1·K-1、99.87 kJ·mol-1和114.85 kJ·mol- 1,分别。

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