含能配合物[Zn(DAT)_6](ClO_4)_2 (DAT=1,5-二氨基四唑)的合成、晶体结构及性质

采用直接法合成了新型高氮含能配合物Zn(DAT)6](ClO4)2(DAT=1,5-二氨基四唑),并用元素分析、傅立叶变换红外光谱对其结构进行了表征.利用缓慢蒸发溶剂法培养出其单晶,采用X射线单晶衍射仪测定其晶体结构,结果表明该晶体属于三方晶系,P3空间群,a=b=1.18398(9)nm,c=0.65700(10)nm,γ=120°,V=0.79760(15)nm3,Z=1.在目标配合物的最小不对称单元中有1个Zn2+,6个DAT分子和2个ClO-4.来自6个DAT分子的6个N原子分别与中心Zn2+配位,形成一个六配位、非中心对称的畸变八面体结构.用差示扫描量热分析、热重-微分热重分析结合红外光谱研究了标题化合物的热分解机理以及分解反应动力学参数.测定了标题配合物的感度性能,结果表明标题配合物具有一定的摩擦感度.

Synthesis, Crystal Structure, and Properties of an Energetic Compound [Zn(1,5-diaminotetrazole)_6](ClO_4)_2

An environmentally friendly energetic coordination compound Zn(DAT)_6](ClO_4)_2 (DAT=1,5-diaminotetrazole) has been synthesized by using DAT as ligand, characterized by elemental analysis and FT-IR spectroscopy. The single crystal structure of the title compound was determined by applying X-ray single crystal diffraction, which shows that the crystal belongs to trigonal crystal system with space group P~(3-), and its crystal parameters: a=b=1.18398(9) nm, c=0.65700(10) nm, γ= 120°, V=0.79760(15) nm~3,and Z= 1. There are one Zn~(2+), six DAT molecules and two Cl_4~- in the minimum asymmetric unit of the title compound. The central zinc(Ⅱ) cation is coordinated by six N atoms from six DAT molecules to form a six-coordinated and distorted octahedral structure. Thermal decomposition mechanism of Zn(DAT)_6]-(ClO_4)_2 was predicted based on DSC, TG-DTG and FT-IR analysis results. Also the kinetic parameters of the first exothermic process and sensitivities of the title compound have been studied. The result shows that the title compound has good friction sensitivity.