摘要
运用量子化学方法研究了5,8-二硝基四唑并三嗪化合物的结构和性能。在B3LYP/6-311+G(2d)理论水平下,对其进行了几何优化及计算了电子密度、IR和NMR,以探究其电子结构性质和化学键本质,预估了密度、生成焓和爆炸性能等关键参数。结果表明,5,8-二硝基四唑并三嗪生成焓为497.64kJ/mol,密度为1.82g/cm3,其爆速和爆压分别为8.73km/s和33.97GPa,具有良好的爆炸性能,有望成为潜在的含能材料。
The structure and properties of 5,8-Dinitro-5,6,7,8-tetrahydrotetrazolo[1 ,5-b][1 ,2,4]triazine （DNTzTr）were inves-tigated by using quantum chemistry methods.The optimized geometry and electronic density,IR and NMR spectrum data were cal-culated for inspecting the electronic structure properties and nature of chemical bonds at B3LYP/6-311 ＋G（2d）level.The critical macroscopic properties such as density,enthalpy of formation and detonation performance have been also predicted.The results show that the enthalpy of formation and density of DNTzTr are 497.64kJ/mol and 1.82g/cm3 ,respectively.The detonation velocity and pressure are 8.73km/s and 33.97GPa,respectively.It possesses good detonation properties and can be the potential energetic material.
出处
《火炸药学报》
EI
CAS
CSCD
北大核心
2015年第3期22-26,共5页
Chinese Journal of Explosives & Propellants
基金
National Natural Science Foundation of China(No.10776002)
State Key Laboratory of Explosion Science and Technology(No.ZDKT12-03and YBT16-04)
关键词
物理化学
密度泛函理论
多硝基取代四唑并三嗪
生成焓
爆炸性能
DFT
physical chemistry
density functional theory
DFT
polynitro-substituted tetrazolotriazine
enthalpy of formation
detonation performance
