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Molecular and Crystal Features of Thermostable Energetic Materials: Guidelines for Architecture of "Bridged" Compounds.
ACS Central Science ( IF 12.7 ) Pub Date : 2019-12-27 , DOI: 10.1021/acscentsci.9b01096 Hui Li 1, 2 , Lei Zhang 3, 4 , Natan Petrutik 2 , Kangcai Wang 5 , Qing Ma 2, 5 , Daniel Shem-Tov 2 , Fengqi Zhao 1 , Michael Gozin 2
ACS Central Science ( IF 12.7 ) Pub Date : 2019-12-27 , DOI: 10.1021/acscentsci.9b01096 Hui Li 1, 2 , Lei Zhang 3, 4 , Natan Petrutik 2 , Kangcai Wang 5 , Qing Ma 2, 5 , Daniel Shem-Tov 2 , Fengqi Zhao 1 , Michael Gozin 2
Affiliation
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Extensive density functional theory (DFT) calculation and data analysis on molecular and crystal level features of 60 reported energetic materials (EMs) allowed us to define key descriptors that are characteristics of these compounds' thermostability. We see these descriptors as reminiscent of "Lipinski's rule of 5", which revolutionized the design of new orally active pharmaceutical molecules. The proposed descriptors for thermostable EMs are of a type of molecular design, location and type of the weakest bond in the energetic molecule, as well as specific ranges of oxygen balance, crystal packing coefficient, Hirshfeld surface hydrogen bonding, and crystal lattice energy. On this basis, we designed three new thermostable EMs containing bridged, 3,5-dinitropyrazole moieties, HL3, HL7, and HL9, which were synthesized, characterized, and evaluated in small-scale field detonation experiments. The best overall performing compound HL7 exhibited an onset decomposition temperature of 341 °C and has a density of 1.865 g cm-3, and the calculated velocity of detonation and maximum detonation pressure were 8517 m s-1 and 30.6 GPa, respectively. Considering HL7's impressive safety parameters [impact sensitivity (IS) = 22 J; friction sensitivity (FS) = 352; and electrostatic discharge sensitivity (ESD) = 1.05 J] and the results of small-scale field detonation experiments, the proposed guidelines should further promote the rational design of novel thermostable EMs, suitable for deep well drilling, space exploration, and other high-value defense and civil applications.
中文翻译：
热稳定含能材料的分子和晶体特征：“桥接”化合物结构指南。
对 60 种报道的含能材料 (EM) 的分子和晶体水平特征进行扩展密度泛函理论 (DFT) 计算和数据分析，使我们能够定义代表这些化合物热稳定性特征的关键描述符。我们认为这些描述符让人想起“利平斯基五法则”，它彻底改变了新型口服活性药物分子的设计。所提出的热稳定性 EM 描述符是分子设计类型、高能分子中最弱键的位置和类型，以及氧平衡、晶体堆积系数、赫什菲尔德表面氢键和晶格能的特定范围。在此基础上，我们设计了三种含有桥联3,5-二硝基吡唑部分的新型热稳定EMs，即HL3、HL7和HL9，并在小规模现场爆炸实验中进行了合成、表征和评估。综合性能最好的化合物HL7的起始分解温度为341℃，密度为1.865gcm-3，计算的爆速和最大爆压分别为8517ms-1和30.6GPa。考虑到 HL7 令人印象深刻的安全参数 [冲击灵敏度 (IS) = 22 J；摩擦灵敏度（FS）=352；静电放电灵敏度（ESD）= 1.05 J]和小规模场爆轰实验的结果，所提出的指南应进一步促进新型耐热电磁体的合理设计，适用于深井钻探、太空探索和其他高价值国防和民用应用。
更新日期：2020-01-23
中文翻译：
热稳定含能材料的分子和晶体特征：“桥接”化合物结构指南。
对 60 种报道的含能材料 (EM) 的分子和晶体水平特征进行扩展密度泛函理论 (DFT) 计算和数据分析，使我们能够定义代表这些化合物热稳定性特征的关键描述符。我们认为这些描述符让人想起“利平斯基五法则”，它彻底改变了新型口服活性药物分子的设计。所提出的热稳定性 EM 描述符是分子设计类型、高能分子中最弱键的位置和类型，以及氧平衡、晶体堆积系数、赫什菲尔德表面氢键和晶格能的特定范围。在此基础上，我们设计了三种含有桥联3,5-二硝基吡唑部分的新型热稳定EMs，即HL3、HL7和HL9，并在小规模现场爆炸实验中进行了合成、表征和评估。综合性能最好的化合物HL7的起始分解温度为341℃，密度为1.865gcm-3，计算的爆速和最大爆压分别为8517ms-1和30.6GPa。考虑到 HL7 令人印象深刻的安全参数 [冲击灵敏度 (IS) = 22 J；摩擦灵敏度（FS）=352；静电放电灵敏度（ESD）= 1.05 J]和小规模场爆轰实验的结果，所提出的指南应进一步促进新型耐热电磁体的合理设计，适用于深井钻探、太空探索和其他高价值国防和民用应用。
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