Synthesis?Characterization And Thermal Properties Of Derivatives Based On 3,4-diamino-Furazan (DAF)

Four derivatives based on 3,4-diamino-furazan(DAF)were synthesized in this thesis.These compouds are 1-(2,4-dinitrophenyl)-(3,4)-diamino-furazan(DPAF)?1-(2,4,6-trinitrophenyl)-(3,4)-diamino-furazan(TNAF)? 1,1-bis(2,4,6-trinitrophenyl)-2,2-(3,4)-diaminofurazan(BTNAF)and 1-(7-nitrophenyl-2-oxygen-1,3-diazole)-(3,4)-diamino-furzazn(NBAF)The single crystal of DPAF and TNAF was successfully obtained by solvent evaporation method.Through elemental analysis,NMR and IR spectra,the synthetic compounds were also analyzed.DPAF belongs to the monoclinic system,while TNAF belongs to the orthorhombic system,and each cell contains four molecules.Through Gaussian 09 program,using the density functional B3LYP/6-31+G basis set for quantum chemical calculation,which were used to compute frequencies of the compounds and to optimize the molecular structure.A series of parameters were got such as bond length and bond angle,then compared with the actual value.The molecular frontier orbital HOMO and LUMO.were also studied.The thermal behavior of five kinds of compounds were studied by DSC and TG/DTG methods.Under a non-isothermal condition,the thermal behavior of DAF and BTNAF in special highpressure hermetic crucibles and the standard aluminum crucible were studied,and the difference between thermal behavior was compared.The thermal decomposition kinetic parameters of the compound were obtained by using the method of Kissinger,Ozawa and integration,and the corresponding optimal mechanism equations were obtained.By calculation,the enthalpy change,entropy change and gibbs free energy value of DAF,DPAF,TNAF,BTNAF,and NBAF were obtained.As an important factor for thermal safety evaluation,the self-accelerating decomposition temperature and the critical temperature of thermal explosion were calculated.The heat capacity of the five compounds was measured by using Micro-DSCIII microcalorimeter,and the thermodynamic function was calculated on 298.15 K,and the adiabatic time of the compound was estimated.As a high-energy-material,detonation property is used to evaluate energyetic properties as important parameters,and the detonation velocity and detonation pressure of the compounds were calculated by using the nitrogen equivalent formula.The impact sensitivity of several compounds was tested,indicating that BTNAF and DAF were relatively insensitive compounds.