A high-nitrogen compound, 2,2′-azobis(1H-imidazole-4,5-dicarbonitrile) (TCAD), was synthesized from commercially available 2-amino-1H-imidazole-4,5-dicarbonitrile. It was characterized with infrared and nuclear magnetic resonance spectroscopy. Its structure was determined by single crystal X-ray diffraction. The crystal of TCAD tetrahydrate is monoclinic, with space group P21/c with crystal parameters of a = 10.2935(2) Å, b = 7.36760(10) Å, c = 20.1447(4) Å, V = 1500.27(5) Å3, Z = 4, and F(000) = 688. Computational methods were used in order to fully optimize the molecular structure, calculate the electrostatic potential of an isolated molecule, and to compute thermodynamic parameters. TCAD has very high thermal stability with temperature of decomposition at 369 °C. Kinetics of thermal decomposition of this compound were studied and apparent energy of activation as well as the maximum safe temperature of technological process were determined.

中文翻译：

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2,2'-偶氮双(1H-咪唑-4,5-二甲腈)的结构和热性能——一种新型高能化合物的有前途的起始材料

一种高氮化合物，2,2'-偶氮双（1H-咪唑-4,5-二甲腈）（TCAD），由市售的 2-氨基-1H-咪唑-4,5-二甲腈合成。用红外和核磁共振光谱对其进行了表征。其结构由单晶X射线衍射确定。TCAD四水合物晶体为单斜晶系，空间群P21/c，晶体参数a = 10.2935(2) Å, b = 7.36760(10) Å, c = 20.1447(4) Å, V = 1500.27(5) Å3, Z = 4，F(000) = 688。使用计算方法来充分优化分子结构，计算孤立分子的静电势，并计算热力学参数。TCAD 具有非常高的热稳定性，分解温度为 369 °C。