Abstract Tetranitroacetimidic Acid (TNAA) is a potential environmental friendly energetic oxidizer, which exhibits keto-enol tautomerism and a peculiar decomposition behavior. The decomposition process was first experimentally analyzed by using thermogravimetry (TG), differential scanning calorimetry (DSC) and then, theoretically evaluated the stability of different tautomeric forms of the molecule. Calculations are done in the gas-phase to understand the decomposition phenomenon, the removal of nitro groups and the proton shift is mainly targeted in this study. The study has identified the tautomer which undergoes the high temperature thermal decomposition. The kinetic analysis showed unification of the multistep reactions and is supported by the computational studies. Interestingly, TNAA is found to exhibit three different interchangeable structures and the cleavage of N-NO2 bond requires more energy than that of C-NO2 bond cleavage. The total energies of the radicals are analyzed and the possible pathway of decomposition is deduced with respect to the results.

中文翻译：

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(Z)-N,2,2,2-四硝基乙酰亚胺的分解动力学和单分子降解的实验和计算研究

摘要 四硝基乙酰亚胺酸（TNAA）是一种潜在的环境友好型高能氧化剂，具有酮-烯醇互变异构现象和独特的分解行为。首先通过使用热重法 (TG)、差示扫描量热法 (DSC) 对分解过程进行了实验分析，然后从理论上评估了不同互变异构形式的分子的稳定性。在气相中进行计算以了解分解现象、硝基的去除和质子转移是本研究的主要目标。该研究确定了经历高温热分解的互变异构体。动力学分析表明多步反应是统一的，并得到计算研究的支持。有趣的是，发现 TNAA 表现出三种不同的可互换结构，N-NO2 键的断裂比 C-NO2 键断裂需要更多的能量。分析了自由基的总能量，并根据结果推导出可能的分解途径。