Study On The Synthesis And Structural Properties Of Three Derivatives Of FOX-7

Currently, 1,1-diamino-2,2-Dinitroethylene(FOX-7) is the main candidate for the novel high-energy materials, which has stable structure, high thermal stability and low sensitivity. Due to the special structure of the FOX-7, this thesis embarks on the research of FOX-7 derivatives, the synthesis and characterization of FOX-7 with hydrazine compounds as well as the study of all kinds of performance.Based on the former study, to develope more compounds, we mix FOX-7 with carbonhydrazide and monomethylhydrazine to prepare two compounds, and then we react FOX-7 with 1-amino-1-hydrazino-2,2-dinitroethene (AHDNE), which is synthesized by the reaction of FOX-7 with hydrazine hydrate, also with cyanogenbromide to prepare another compound, and the three compounds are 1,5-bis(1-amino-2,2-dinitrovinyl)carbonohydrazide (BADCh),2-Methyl-5-nitro-1,2,3-triazole-4-amine (MNTzA) and 4,5-dihydro-5-(dinitromethylene)-1H-1,2,4-triazol-3-amine (DDTA). The single crystal of MNTzA was firstly obtained. Gaussian-09 package was used to calculate theoretically, optimize geometry structure and compute frequencies of the compounds. The optimized parameters, natural atomic charges and frontier orbital energy were provided.By DSC and TG/DTG methods, thermal behaviors of the above three compounds were studied. The Kissinger method, Ozawa method and integral method were employed to obtain kinetic parameters and thermal decomposition mechanism function of BADCh: thermal ignition temperature TTIT =240.96? and critical temperature of thermal explosion Tb=238.94? were calculated. The continuous specific heat capacity of above three compounds were measured and the Cp equations were obtained. Based on 298.15 K, the enthalpy HT(kJ·mol-1)?entropy ST(J·mol-1·K-1) and gibbs free energy GT (kJ·mol-1) in the temperature range of 283 K-353 K were cacluated. Meanwhile, thermal decomposition parameters and Cp equations were employed to estimate the adiabatic time-to-explosion of BADCh which was 64.92 s. Additionally, impact sensitivity was 19.6 J, the detonation velocity and explosive pressure were calculated which were 8.6 km·s-1,32.0 GPa. The combustion heat was determined 8110± 7?12382.00±44.88 J·g-1, standard molar enthalpies of combustion 2850.0±2.50? 1765.05±6.42 kJ·mol-1 and standard molar enthalpies of formation were calculated 260.87±2.60?130.06±6.43 kJ·mol-1, which provide important thermodynamic data.