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  

A novel energetic potassium salt of 2,3,5,6-tetranitro-4H,9H-dipyrazolo[1,5-a:5',1'-d][1,3,5]triazinane:Synthesis,crystal structure and performance

作　　者：霍欢[1] 张俊林[1] 毕福强[1,2] 李祥志 栾洁玉[1] 王伯周[1,2] HUO Huan;ZHANG Junlin;BI Fuqiang;LI Xiangzhi;LUAN Jieyu;WANG Bozhou(Xi'an Modern Chemistry Research Institute,Xi'an 710065,China;State Key Laboratory of Fluorine&Nitrogen Chemicals,Xi'an 710065,China)

机构地区：[1]西安近代化学研究所,西安710065 [2]氟氮化工资源高效开发与利用国家重点实验室,西安710065

出　　处：《固体火箭技术》2022年第3期378-384,共7页Journal of Solid Rocket Technology

基　　金：Financially supported by the National Natural Science Foundation of China(No.21805224).

摘　　要：以4-氨基-3,5-二硝基吡唑为原料,合成了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]三嗪的钾盐(KTNDPT),并采用红外、核磁、元素及X-单晶衍射对其化合物结构进行了表征;获得了KTNDPT的单晶并进行了晶体结构解析;采用DSC-TG研究了其热稳定能,采用高斯09程序及Trouton规则计算了KTNDPT的固相生成热,利用EXPLO5爆轰软件预估了AFTF的物化爆轰性能。结果表明:KTNDPT·H_(2)O为单斜晶系,P2_(1)/n空间群,晶包参数为a=8.330(15),b=9.869(17),c=16.61(3)Å,β=102.04(3)°,V=1335(4)Å^(3),Z=4,D_(c)=1.966 g/cm^(3),F(000)=792,μ=0.480 mm^(-1),S=1.040,R=0.1541wR(I>2σ(I))=0.3779;KTNDPT的分解点为241.6℃;KTNDPT的生成焓为331.6 kJ/mol,爆速为8647 m/s,爆压为32.0 GPa。表明KTNDPT是一种爆轰性能优良的含能离子盐,有望应用于高能推进剂中。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,^(1)H NMR,^(13)C 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·H_(2)O belongs to a monoclinic system and space group P2_(1)/n with cell parameters:a=8.330(15),b=9.869(17),c=16.61(3)Å,β=102.04(3)°,V=1335(4)Å^(3),Z=4,Dc=1.966 g/cm^(3),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.

关 键 词：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 含能离子盐 爆轰性能 晶体结构 

分 类 号：V512[航空宇航科学与技术—航空宇航推进理论与工程]