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首页> 美国卫生研究院文献>Molecules >Structure and Thermal Properties of 22′-Azobis(1H-Imidazole-45-Dicarbonitrile)—A Promising Starting Material for a Novel Group of Energetic Compounds
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Structure and Thermal Properties of 22′-Azobis(1H-Imidazole-45-Dicarbonitrile)—A Promising Starting Material for a Novel Group of Energetic Compounds

机译：22-偶氮双（1H-咪唑-45-二甲腈）的结构和热性质-一种新型的高能化合物的有希望的原料

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摘要

A high-nitrogen compound, 2,2′-azobis(1 -imidazole-4,5-dicarbonitrile) (TCAD), was synthesized from commercially available 2-amino-1 -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 P2 /c with crystal parameters of a = 10.2935(2) Å, b = 7.36760(10) Å, c = 20.1447(4) Å, V = 1500.27(5) Å , 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.
机译：从商业上可获得的2-氨基-1-咪唑-4,5-二碳腈合成高氮化合物2,2'-偶氮二（1-咪唑-4,5-二碳腈）（TCAD）。用红外和核磁共振波谱进行了表征。通过单晶X射线衍射确定其结构。 TCAD四水合物的晶体为单斜晶，空间群为P2 / c，晶体参数为a = 10.2935（2）Å，b = 7.36760（10）Å，c = 20.1447（4）Å，V = 1500.27（5）Å， Z = 4，F（000）=688。为了完全优化分子结构，计算孤立分子的静电势并计算热力学参数，使用了计算方法。 TCAD具有很高的热稳定性，分解温度为369°C。研究了该化合物的热分解动力学，确定了其表观活化能以及工艺过程的最高安全温度。

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