2,4,6-三硝基间二甲苯晶体的实验研究(英文)  

Experimental Studies on the 2,4,6-Trinitro-m-Xylene Crystal

作　　者：郭金玉[1] 张同来[1] 张建国[1] 刘艳红[1] 

机构地区：[1]北京理工大学爆炸科学与技术国家重点实验室,北京100081

出　　处：《火炸药学报》2006年第2期58-62,65,共6页Chinese Journal of Explosives & Propellants

基　　金：Thenaturalsciencefoundationofchinasupporteditem(20471008)andthefundamentalresearchfoundationofBeijinginstituteoftechnologysupporteditem(BIT-UBF-200302B01&BIF-UBF-200502B4221)

摘　　要：合成了2,4,6-三硝基间二甲苯并培养出其晶体,用X射线单晶衍射,1HNM R,M S和傅里叶变换红外光谱进行了表征。该晶体为正交晶系,属Pbcn空间群,晶胞参数为a=5.749(2)×1-0 10m,b=15.043(3)×10-10m,c=11.415(2)×1-0 10m,α=β=γ=90,°V=987.20(3)×10-30m3,Z=4,Dc=1.623 g/cm3(理论密度),最终R因子为R1=0.0359,wR2=0.1006,所有数据的R因子为R1=0.0459,wR2=0.1045。依靠相邻分子中硝基氧之间的弱相相互作用,2,4,6-三硝基间二甲苯分子连接形成二维平面结构。对该晶体进行了DSC和TG-DTG热分析,根据热分析结果提出该物质经过一步失重过程完全分解。The crystal of 2,4,6-trinitro-m-xylene （TNMX） has been synthesized, cultured and characterized by X-ray single crystal diffraction, HNMR, MS and FT IR techniques. TNMX is crystallized into orthorhombic, Pbcn space group, a=5.749（2）×10^-10m, b=15. 043（3）×10^-10m,c=11.415（2）×10^-10m, α=β=γ90.00°,V =987.2（3）×10^-30m^3, Z=4,Dc=1. 623g/cm^3（calculated density）, final Rindices[I〉2σ（I）], R1=0.0359,wR2 =0. 1006, R indices for all data, R1=0. 0459, wR2=0. 1045. By means of weak interactions among the nitro O atoms from different TNMX molecules, two-dimensional frameworks come into being in this complex. The DSC and TG-DTG thermal analyses have also carried to predict its thermal decomposition mechanism. Based on thermal analyses, the crystal was predicted to decompose completely in one step.

关 键 词：物理化学 2 4 6-三硝基间二甲苯 热分析 晶体结构 光谱表征 

分 类 号：TQ246.1[化学工程—有机化工]