A series of furazan substituted s-triazine derivatives were designed and investigated theoretically as potential nitrogen-rich high-energy-density materials in this work. Density functional theory (DFT) methods were used to predict the heats of formation (HOFs) and compounds structure was optimized at B3PW91/6-31G++ (d,p) level. The explosive detonation parameters were calculated based on Kamlet−Jacobs equations and Born−Haber cycle. The presence of the −NO₂ and − NH₂ groups in the same structure were found to be helpful in improving structural stability through intramolecular weak interactions. Most of the designed compounds were characterized by high HOFs (solid-phase heat of information 71.01–518.20 kJ/mol) and crystal density values (1.74–1.90 g/cm³). In the analysis of frontier molecular orbital that some designed compounds chemical activity similar with TATB, but show better detonation performance. The predicted results reveal that some designed nitrogen-rich compounds outperform traditional energetic materials and may be considered as potential candidates for high-energy materials.

BRIEFS A series of furazan substituted s-triazine derivatives were designed and investigated theoretically as potential nitrogen-rich high-energy-density materials and most of the compounds exhibit high solid phase heat of information and fascinating detonation properties

中文翻译：

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基于呋喃赞取代的三嗪的富氮高能密度材料的理论研究。

设计了一系列呋喃酮取代的s-三嗪衍生物，并在理论上对其进行了研究，以作为这项工作中潜在的富氮高能量密度材料。使用密度泛函理论（DFT）方法预测形成热（HOF），并在B3PW91 / 6-31G ++（d，p）水平上优化了化合物的结构。爆炸起爆参数是根据Kamlet-Jacobs方程和Born-Haber循环计算的。发现相同结构中-NO ₂和-NH ₂基团的存在有助于通过分子内弱相互作用改善结构稳定性。大多数设计的化合物的特征是高HOF（固相热信息71.01–518.20 kJ / mol）和晶体密度值（1.74–1.90 g / cm³）。在前沿分子轨道分析中，一些设计的化合物的化学活性与TATB相似，但表现出更好的爆炸性能。预测结果表明，某些设计的富氮化合物的性能优于传统的高能材料，并可能被视为高能材料的潜在候选者。

简述设计并理论研究了一系列呋喃酮取代的s-三嗪衍生物，它们是潜在的富氮高能量密度材料，大多数化合物表现出较高的固相热信息和引人入胜的爆炸特性