Huang Yan, Zhang Qian, Zhan Le-Wu, Hou Jing, Li Bin-Dong
School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
J Mol Model. 2020 Oct 9;26(11):298. doi: 10.1007/s00894-020-04555-6.
A series of energetic compounds derived from substituted oxadiazole molecules which were theoretically proved to have π-π stacking crystal structure using NIC method and QTAIM theory were designed and investigated theoretically as novel high-performance insensitive energetic materials. The heats of formation (HOFs) and detonation parameters were predicted based on Kamlet-Jacobs equations and Born-Haber cycle. All energetic compounds and derivatives were calculated at DFT-B3PW91/6-31G++(d,p) level and exhibited ideal oxygen balance (OB%) (- 19.5015.68), positive heats of formation (424.0957.4 kJ/mol), and pleasant crystal density (1.707~1.901 g/cm). The predicted results revealed that detonation performances of some designed molecules are equal to traditional energetic materials while they are more stable and insensitive that can be considered to have potential synthesis and application value. Graphical abstract BRIEFS Three energetic molecules that proved may have a π-π stacking crystal structure and its derivatives were designed and investigated theoretical as novel high-performance insensitive energetic materials. The most of compounds exhibited positive solid phase heat of formation, idea oxygen balance and structural stability.
设计并从理论上研究了一系列由取代恶二唑分子衍生的含能化合物，这些化合物通过NIC方法和QTAIM理论在理论上被证明具有π-π堆积晶体结构，有望成为新型高性能钝感含能材料。基于Kamlet-Jacobs方程和Born-Haber循环预测了它们的生成热（HOF）和爆轰参数。所有含能化合物及其衍生物均在DFT-B3PW91/6-31G++(d,p)水平上进行计算，显示出理想的氧平衡（OB%）（-19.5015.68）、正生成热（424.0957.4 kJ/mol）和良好的晶体密度（1.707~1.901 g/cm³）。预测结果表明，一些设计分子的爆轰性能与传统含能材料相当，同时它们更稳定、更钝感，具有潜在的合成和应用价值。图形摘要简介设计并从理论上研究了三种经证明可能具有π-π堆积晶体结构的含能分子及其衍生物，有望成为新型高性能钝感含能材料。大多数化合物表现出正的固相生成热、理想的氧平衡和结构稳定性。
