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Customization of the molecular structure to modulate the crystal packing style of energetic materials†
Molecular Systems Design & Engineering ( IF 3.6 ) Pub Date : 2019-07-03 , DOI: 10.1039/c9me00051h
Qi Huang 1, 2, 3, 4 , Zhicheng Guo 2, 3, 4, 5 , Longyu Liao 3, 4, 6, 7 , Shilong Hao 3, 4, 6, 7 , Fude Nie 3, 4, 6, 7 , Hongzhen Li 3, 4, 6, 7
Affiliation  

The crystal packing style of energetic compounds has a significant impact on their safety. Herein, using Multiwfn, the interactions of ANPZ (2,6-diamino-3,5-dinitropyrazine) and DMDNP (2,6-dimethoxyl-3,5-dinitropyrazine), having the same dinitro-pyrazine ring with different crystal packing styles, were visualized to investigate the assembly of the corresponding crystal packing styles. Via the customization of the molecular structure, A1 and A2 compounds were synthesized to regulate the interactions to achieve the other two crystal packing styles. To further utilize this strategy and balance the contradiction between the energy content and safety of the energetic materials, the compound A3 was customized by the addition of an N–O group into the structure of A1. The crystal was modulated into a more impact-insensitive packing style while maintaining similar energy content as that in A1. All these results confirm that this strategy can be utilized to design and synthesize novel insensitive energetic materials.

中文翻译:

定制分子结构以调节高能材料的晶体堆积样式

高能化合物的晶体堆积方式对其安全性有重大影响。在这里,使用Multiwfn,具有相同的二硝基吡嗪环且具有不同晶体堆积样式的ANPZ(2,6-二氨基-3,5-二硝基吡嗪)和DMDNP(2,6-二甲氧基-3,5-二硝基吡嗪)之间的相互作用可视化以研究相应晶体包装样式的组装。通过分子结构的定制,合成了A1A2化合物以调节相互作用以实现其他两种晶体堆积方式。为了进一步利用该策略并平衡含能材料的能量含量和安全性之间的矛盾,化合物A3通过在A1的结构中添加一个N–O基团来进行定制。晶体被调制成对撞击更不敏感的堆积方式,同时保持与A1中相似的能量含量。所有这些结果证实了该策略可用于设计和合成新型不敏感的高能材料。
更新日期:2019-10-07
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