Zeng Lian, Li Junyan, Qiao Chen, Jiang Yuhe, Wu Jinting, Li Hongbo, Zhang Jianguo
School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang, 621010, Sichuan, People's Republic of China.
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, 100081, People's Republic of China.
J Mol Model. 2021 Dec 7;28(1):3. doi: 10.1007/s00894-021-04999-4.
A series of bridged tetrazine derivatives (BDDT) were designed by using different bridges to connect two molecules of 1,2,4, 5-tetrazine oxides and then combining different substituents. At the same time, we used DFT-wB97/6-31 + G** method to regularly predict the HOMO-LUMO, heats of formation (HOF), detonation properties, thermal stability, and thermodynamic property orbitals of BDDT compounds. By studying the comprehensive relationship between different substituents and bridging and performance, it is shown that -N(NO) and -C(NO) are not only excellent groups to improve the heat of formation and detonation properties, but also can cause the compound to have a superior oxygen balance. And that the incorporation of the -N = N- and -NH-N = N- is helpful to enhance their thermal stabilities and HOF. -CH-CH- and -CH-NH- are good for improving the HOMO-LUMO energy gaps. Performances with positive HOF (1170-1590 kJ mol), remarkable density (1.88-1.93 g cm), outstanding detonation properties (D = 9.15-9.80 km s, P = 38.24-44.40 GPa), and acceptable impact sensitivity lead C5, D8, E5, E7, F5, and F7 to be the potential candidates of HEDMs.
通过使用不同的桥连基团连接两个1,2,4,5-四嗪氧化物分子，然后结合不同的取代基，设计了一系列桥连四嗪衍生物（BDDT）。同时，我们使用DFT-wB97/6-31+G**方法对BDDT化合物的最高占据分子轨道-最低未占据分子轨道（HOMO-LUMO）、生成热（HOF）、爆轰性能、热稳定性和热力学性质轨道进行了常规预测。通过研究不同取代基与桥连和性能之间的综合关系表明，-N(NO)和-C(NO)不仅是提高生成热和爆轰性能的优异基团，而且能使化合物具有优异的氧平衡。并且引入-N=N-和-NH-N=N-有助于提高它们的热稳定性和生成热。-CH-CH-和-CH-NH-有利于改善HOMO-LUMO能隙。具有正生成热（1170-1590 kJ mol）、显著密度（1.88-1.93 g cm）、出色爆轰性能（D = 9.15-9.80 km s，P = 38.24-44.40 GPa）以及可接受的撞击感度的性能，使得C5、D8、E5、E7、F5和F7成为高能炸药的潜在候选物。
