BTO乙二胺盐的晶体结构、热行为和理论研究

Crystal Structure, Thermal Behaviors and Theoretical Studies of Ethane-1,2-diaminium 5,5’-bitetrazole-1,1’-diolate

制备了5,5'-双四唑-1,1-二酮乙二胺盐(BTO·EDA),并对其进行IR、EA、XRD和DSC表征.XRD研究结果表明BTO·EDA属于单斜空间群P-1,分子中的两个四唑环几乎是共面的,且二面角N4—C1—C1#1—N4#1为-179.9°.DSC的结果表明:BTO·EDA在热分解过程中有一个尖锐的放热峰,其活化能(Ea)和指前因子(A)分别为243.5 kJ/mol和1.615×10^21 s^-1.利用密度泛函理论中的DFT-B3LYP/6-311+G(d,p)方法对BTO·EDA的分子结构进行了几何优化并计算了HOMO-LUMO能量.采用Kamlet-Jacobs方程估算了标题盐的爆速和爆压分别为7515 m/s和23.95 GPa,表明标题盐在高能材料领域具有潜在的应用价值.

Ethane-1,2-diaminium 5,5’- Bitetrazole-1,1’-diolate (BTO·EDA) is synthesized and analyzed by X-ray diffraction, element analysis and FT-IR spectroscopy. BTO·EDA crystallizes in the monoclinic space group P-1, and X-ray result show that two tetrazole rings are almost coplanar. Thermal behaviors are also studied under the non-isothermal conditions by DSC method, showing that one sharp exothermic peak during thermal decomposition, and the kinetic parameters including activation energy ([WTBX]E a) and pre-exponential factor ([WTBX]A) are243.5 kJ/mol and1.615×1021 s -1 , respectively. In addition, geometry optimization, HOMO-LUMO and mulliken charge analysis of BTO·EDA are conducted by density functional theory DFT/B3LYP calculation method with 6-311+G (d,p) basis set. The enthalpy of formation, detonation velocities ([WTBX]D) and detonation pressure ([WTBX]P) for the salt are calculated to be 7515 m/s and23.95 GPa, respectively.