Synthesis,Characterization,Properties And Theoretical Investigation Of Of Energetic Complexes Of High Nitrogen Tetrazolium Derivatives (HAFT)

Due to the combination of the tetrazole ring and the furazan ring,HAFT（4-amino-3-（tetrazol-5-yl）-furazan）not only possesses acidic protons but also improves oxygen balance and detonation properties,allowing the compound to combine the different advantages of the two rings.Therefore,six complexes of HAFT weredesignedandsynthesized,namelyCd（FHZ）₂（AFT）₂·2H₂O,（FHZ=formylhydrazide）,Cd（SCZ）₂（AFT）₂（SCZ=semicarbazide）,Cu（NH₃）₄（AFT）₂,Cu（pn）₂（AFT）₂（pn=1,3-propanediamine）,Zn（NH₃）₃（AFT）₂ and Ni（NH₃）₄（AFT）₂.Six new complexes were characterized by FT-IR,EA,and the single crystal structure were cultivated and determined with X-ray.The thermal behaviors of the six complexes were studied by DSC and TG-DTG.The results indicate that after the formation of the complex,the decomposition peak temperature of all compounds is higher than the HAFT.The thermal decomposition kinetic parameters of the six complexes were calculated by Kissinger method,Ozawa method and other integral methods.The mechanism equations corresponding to the five complexes except the complex Cu（pn）₂（AFT）₂ were found.In addition,using the above results,thermal safety studies were carried out on six materials,and the three temperatures of self-accelerating decomposition,thermal ignition and thermal explosion,and entropy,enthalpy and free energy of HAFT complexes were obtained.The detonation velocity and detonation pressure of the above HAFT complex were calculated using the K-J formula.The specific heat capacity changes with temperature of the six complexes were measured by Micro-DSC III microcalorimeter.The constant heat of combustion（Δ_cU）of all the complexes was determined by IKA C5000 oxygen bomb calorimeter,and the standard molar enthalpy of formation（Δ_fH_m^θ）of the new complex was obtained according to Hess’law.Finally,the Gaussian 09 program have been employed to study HAFT and its complexes using the B3LYP/3-21g method to analyze the molecular structure molecular frontier orbit HOMO and LUMO.