I.Ya. Postovsky Institute of Organic Synthesis, Ural Branch of the Russian Academy of Sciences, S. Kovalevskaya Str., 22/20, 620108 Ekaterinburg, Russia.
Russian Federal Nuclear Center, All-Russian Research Institute of Technical Physics (RFNC-VNIITF), Vasilieva Street 13, 456770 Snezhinsk, Russia.
Molecules. 2022 Oct 17;27(20):6966. doi: 10.3390/molecules27206966.
This paper presents the data of research studies on the mechanisms, kinetics and thermodynamics of decomposition of three high-energy compounds: [1,2,4]triazolo[4,3-][1,2,4,5]tetrazine-3,6-diamine (TTDA), 3-amino-6-hydrazino[1,2,4]triazolo[4,3-][1,2,4,5]tetrazine (TTGA) and 3,6-dinitroamino[1,2,4]triazolo[4,3-][1,2,4,5]tetrazine (DNTT). The points of change of the reaction mechanisms under thermal effects with different intensities from 0.1 to 2000 s have been established. The values of activation and induction energies for the limiting stages of decomposition have been obtained. The formation of nanostructured carbon nitride (α-CN) in condensed decomposition products, cyanogen (CN) and hydrogen cyanide (HCN) in gaseous products have been shown. Concentration-energy diagrams for the reaction products have been compiled. The parameters of heat resistance and thermal safety proved to be: 349.5 °C and 358.2 °C for TTDA; 190.3 °C and 198.0 °C for TTGA; 113.4 °C and 114.1 °C for DNTT. The energy and thermodynamic properties have also been estimated. This work found the activation energy of the decomposition process to be 129.0 kJ/mol for TTDA, 212.2 kJ/mol for TTGA and 292.2 kJ/mol for DNTT. The average induction energy of the catalytic process (Ecat) for TTGA was established to be 21 kJ/mol, and for DNTT-1500-1700 kJ/mol. The induction energy of the inhibition process (Eing) of TTDA was estimated to be 800-1400 kJ/mol.
[1,2,4]三唑并[4,3-][1,2,4,5]四嗪-3,6-二胺（TTDA）、3-氨基-6-肼基[1,2,4]三唑并[4,3-][1,2,4,5]四嗪（TTGA）和 3,6-二硝基氨基[1,2,4]三唑并[4,3-][1,2,4,5]四嗪（DNTT）的分解机制、动力学和热力学的研究数据。已经确定了在从 0.1 到 2000 s 不同强度的热效应下反应机制变化的临界点。获得了分解限制阶段的激活能和诱导能。表明在凝聚分解产物中形成了纳米结构的碳氮化物（α-CN）、氰基（CN）和氢氰酸（HCN）。已经绘制了反应产物的浓度-能量图。热稳定性和热安全性参数被证明为：TTDA 的 349.5°C 和 358.2°C；TTGA 的 190.3°C 和 198.0°C；DNTT 的 113.4°C 和 114.1°C。还估计了能量和热力学性质。这项工作发现 TTDA 分解过程的活化能为 129.0 kJ/mol，TTGA 为 212.2 kJ/mol，DNTT 为 292.2 kJ/mol。TTGA 的催化过程平均诱导能（Ecat）被确定为 21 kJ/mol，DNTT 为 1500-1700 kJ/mol。TTDA 抑制过程的诱导能（Eing）估计为 800-1400 kJ/mol。
