一种新型含能化合物2,3,5,6-四硝基-4H,9H-二吡唑并[1,5-a:5'',1''-d][1,3,5]三嗪钾盐

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单位1西安近代化学研究所;2氟氮化工资源高效开发与利用国家重点实验室
来源固体火箭技术
出版年2022
期号第3期
摘要
A novel energetic potassium salt 2,3,5,6-tetranitro-4H,9H-dipyrazolo [1,5-a:5'',1''-d][1,3,5] triazinane (KTNDPT) was synthesized using sodium 4-amino-3,5-dinitropyrazolate as raw material, and structurally characterized by elemental analysis, IR spectra, 1H NMR, 13C NMR. The single crystal of KTNDPT was obtained and analyzed by single-crystal X-ray diffraction. The thermal behavior of KTNDPT was studied by DSC-TG method. Solid phase formation heat and density were calculated by Gaussian 09 program and Trouton′s rule, and the physicochemical detonation properties of AFTF were predicted by means of EXPLO5 detonation software. The results show that the crystal of KTNDPT·H2O belongs to a monoclinic system and space group P21/n with cell parameters: a=8.330(15), b=9.869(17), c=16.61(3)Å, β=102.04(3)°, V=1335(4) Å3, Z=4, Dc=1.966 g/cm3, F(000)=792, μ=0.480 mm-1, S=1.040, the final R= 0.1541 and wR(I> 2σ(I))=0.3779. DSC-TG analysis shows that the decomposition peak temperature of KTNDPT is 241.6 ℃.The heat of formation is 331.6 kJ/mol, detonation velocity is 8647 m·s-1 and detonation pressure is 32.0 GPa. As an energetic ion potassium salt, KTNDPT with excellent detonation performance is expected to use in high energy propellants.

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