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3-硝基胍-6-(3,5-二甲基吡唑)-1,2,4,5-四嗪的晶体结构及热行为

Crystal Structure and Thermal Behavior of3-Nitroguanyl-6-( 3,5-dimethylpyrazol-1yl)-1,2,4,5-tetrazine
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摘要 合成了3-硝基胍-6-(3,5-二甲基吡唑)-1,2,4,5-四嗪(NDT),在二甲基甲酰胺(DMF)中培养出NDT的单晶(NDT·DMF),该晶体属于三斜晶系,P-1空间群,晶胞参数为a=0.7070(4)nm,b=0.8468(6)nm,c=1.4123(9)nm,α=73.281(8)°,β=80.423(11)°,γ=81.740(9)°,Z=2。利用DSC和TG-DTG研究了NDT的热分解行为,其放热过程的表观活化能和指前因子分别为288.245 k J/mol和1029.04s-1。对NDT的热安全性进行了研究,获得NDT的自加速分解温度TSADT为212.19℃,热点火温度Tbe为213.52℃,热爆炸临界温度Tbp为214.95℃,绝热至爆时间范围在5.43-6.26 s。 3-Nitroguanyl-6-( 3,5-dimethylpyrazol-1yl)-1,2,4,5-tetrazine( NDT) was synthesized and its crystal structure was determined by X-ray diffraction analysis. Crystals of NDT·DMF have the following parameters: triclinic,space group P-1,a = 0. 7070( 4) nm,b = 0. 8468( 6) nm,c = 1. 4123( 9) nm,α =73. 281( 8) °,β = 80. 423( 11) °,γ = 81. 740( 9) °,Z = 2. Thermal decomposition behavior of NDT was studied by DSC and TG-DTG analysis. The apparent activation energy and pre-exponential constant of the exothermic decomposition reaction were obtained as 288. 25 k J / mol and 1029. 04s- 1,respectively. The selfaccelerating decomposition temperature( T_(SADT)),the thermal ignition temperature(T_(be)) and the critical temperature of thermal explosion(T_(bp)) are 212. 19 ℃,213. 52 ℃and 214. 95 ℃,respectively. The adiabatic time-to-explosion was also estimated to be 5. 43 - 6. 26 s.
出处 《应用化学》 CAS CSCD 北大核心 2016年第1期39-46,共8页 Chinese Journal of Applied Chemistry
基金 国家自然科学基金(21073141 21373161) 教育部新世纪优秀人才支持计划资助项目(NCET-12-1047)~~
关键词 硝基胍-(二甲基吡唑)-四嗪 晶体结构 热行为 绝热至爆时间 nitroguanyl-(dimethylpyrazol-1yl)-tetrazine crystal structure thermal behavior adiabatic time-to explosion
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