2,4,6-三硝基间二甲苯晶体的实验研究

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,1HNMR,MS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)×10-10 m,b=15.043(3)×10-10 m,c=11.415(2)×10-10 m, α=β=γ=90°, V=987.20(3)×10-30 m3, 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.

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

The crystal of 2,4,6-trinitro-m-xylene (TNMX) has been synthesized, cultured and characterized by X-ray single crystal diffraction, 1HNMR, MS and FT-IR techniques. TNMX is crystallized into orthorhombic, Pbcn space group, a=5.749(2)×10-10 m, b=15.043(3)×10-10 m,c=11.415(2)×10-10 m, α=β=γ=90.00°,V=987.2(3)×10-30 m3 , Z=4,Dc=1.623 g/cm3(calculated density), final R indicesI＞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.