摘要
为深入研究新型含能材料4-氨基-3,7-双(1H-四唑-5-基)-[1,2,4]三唑并[5,1-c][1,2,4]三嗪(DTTA)的相关性能。采用核磁共振谱(1H NMR、13C NMR)、红外光谱(IR)、高分辨质谱(HRMS)和X-射线单晶衍射仪等分析仪器对化合物的结构进行了表征。通过溶剂挥发的方式,在DMSO溶液中得到了DTTA的溶剂化物DTTA·2DMSO的晶体结构。结果表明:DTTA·2DMSO属于单斜晶系,空间群为P 21/n,a=4.630 2(5)?,b=23.278(3)?,c=17.069(2)?,140 K时晶体密度ρ=1.561 g·cm-3。测得其25℃下的粉末密度ρ=1.811 g·cm-3。采用Hirshfeld表面对晶体中各种近相互作用进行了分析,晶体内占主导地位的是N…H&H…N作用,占比高达52.4%。采用热重及差示扫描量热仪联用(TG-DSC)研究了DTTA的热分解性能,分解峰温为287℃。对DTTA的理论爆轰性能进行了研究,计算爆速为8 419 m·s-1,计算爆压为24.8 GPa。采用BAM感度测试仪测试了其冲击感度为24 J,摩擦感度大于360 N。用Kissinger法与Ozawa法分别计算了其活化能EK为200.25 kJ·mol-1,r为0.99,EO为199.38 kJ·mol-1,r为0.99。DTTA的综合性能较优异,可以作为一种有潜力的高能量密度炸药使用。
To study the properties of the new energetic material 4-amino-3,7-bis(1 H-tetrazol-5-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine(DTTA).The structure of the compounds was characterized by nuclear magnetic resonance spectroscopy(1H NMR,13 C NMR),infrared spectroscopy(IR),high-resolution mass spectrometry(HRMS),and X-ray single crystal diffractometer.The crystal structure of DTTA·2DMSO was obtained by solvent volatilization of the DMSO solution.The results show that DTTA·2DMSO belongs to the monoclinic crystal system,the space group is P 21/n,a=4.6302(5),b=23.278(3),c=17.069(2),and the crystal densityρ=1.561 g·cm-3 at 140K.The powder densityρ=1.811 g·cm-3 at 25℃was measured.The Hirshfeld surface was used to analyze various near-interaction in the crystal,and the dominant in the crystal was N…H&H…N role,accounting for up to 52.4%.The thermal decomposition performance of DTTA was studied by thermogravimetric and differential scanning calorimetry(TG-DSC),and the decomposition peak temperature was 287℃.The theoretical detonation performance of DTTA was studied,and the detonation velocity was calculated to be 8419 m·s-1 and the detonation pressure was calculated to be 24.8 GPa.The impact sensitivity was 24 J and the friction sensitivity was greater than 360 N.The activation energy E K was calculated by the Kissinger method and Ozawa method as 200.25 kJ·mol-1,r as 0.99,E O as 199.38 kJ·mol-1,and r as 0.99.DTTA has excellent comprehensive performance and can be used as a potentially high-energy-density explosive.
作者
杜薇
杨雷
马卿
段明
苟绍华
DU Wei;YANG Lei;MA Qing;DUAN Ming;GOU Shaohua(College of Chemistry and Chemical Engineering,Southwest Petroleum University,Chengdu 100081,China;Institute of Chemical Materials,CAEP,Mianyang 621999,China)
出处
《兵器装备工程学报》
CAS
CSCD
北大核心
2024年第2期300-307,共8页
Journal of Ordnance Equipment Engineering
基金
国家自然科学基金项目(22175160)。
