Polymorphism is universal in energetic materials (EMs), which is originated from the differences of molecular conformers and stacking mode. The polymorphic transition may lead to the change of crystal structure and properties of EMs. In this work, -HxTNBI·2HO () was successfully synthesized through solvent-induced conformational transition of HxTNBI·2HO. From the perspective of quantum chemistry and molecular dynamics, the crystal stacking changes caused by different molecular conformations are discussed in detail, which leads to the properties difference of EMs. The results show that featured wave-like crystal stacking, making it less sensitive to external mechanical stimuli than -HxTNBI·2HO () (: > 6 J, > 288 N; : > 20 J, > 360 N). featured better the aromaticity, which gives it higher thermal stability than (: = 186 °C; : = 146 °C). Simultaneously, compared with , has higher crystal density and detonation performance. This work provides a new and effective way to change the safety of EMs.

中文翻译：

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溶剂诱导结晶制备Hx2TNBI·2H2O新晶型

多晶型现象在含能材料（EMs）中具有普遍性，其根源在于分子构象异构体和堆积模式的差异。多晶型转变可能导致EMs晶体结构和性能的改变。本工作通过溶剂诱导HxTNBI·2HO的构象转变成功合成了-HxTNBI·2HO ()。从量子化学和分子动力学的角度，详细讨论了不同分子构象引起的晶体堆积变化，从而导致EMs的性质差异。结果表明，具有波状晶体堆积特征，使其对外部机械刺激的敏感性低于-HxTNBI·2HO () (: > 6 J, > 288 N; : > 20 J, > 360 N)。具有更好的芳香性，这使其具有比 (: = 186 °C; : = 146 °C) 更高的热稳定性。同时，与 相比，具有更高的晶体密度和爆轰性能。这项工作为改变新兴市场的安全性提供了一种新的有效方法。