Fox - 7, Dndz Can Synthesis, Structure And Properties

1,1-diamino-2,2-dinitroethylene(FOX-7) is the research hot spot compounds of new energetic materials. In the past10years, all most performances and properties of FOX-7was further explored, many researchers used these to synthesize a plenty of FOX-7derivatives.From the coordination reaction of FOX-7, this paper utilized FOX-7and amines to coordinate with Ag, Cu and Zn respectively, synthesized three kinds of energetic metal complexes of FOX-7:Ag(amine)(FOX-7), Cu(amine)2(FOX-7)2and Zn(amine)2(FOX-7)2, at the same time, on the basis of a closed loop derivative of FOX-7, DNDZ, we also synthesized its energetic metal complexe:Ag(amine)(DNDZ). This paper introduced19species metal complexes and their elementary analysis and infrared characterization. Trained and detected the target compounds5kinds of single crystal and these structures (Ag(NH3)(FOX-7), Cu(NH3)2(FOX-7)2, Zn(NH3)2(FOX-7)2, Ag(NH3)(DNDZ) and Ag(C3H7NH2)(DNDZ)), and the data of structures was analysised by SHELXL-97software. In the Gaussian03program we used HF and B3LYP two methods to operate the geometric structure optimization and the frequency calculation, and get the geometrical configuration parameters, natural atomic charge, the front rail energy and composition and relevant spectra.In the isothermal environment, according to the DSC curves of Cu(NH3)2(FOX-7)2and Ag(amine)(DNDZ), we researched the related thermal behaviors and used Kissinger, Ozawa and integral methods to calculate the dynamic parameters, nonisothermal thermal decompostion reaction kinetics mechanism function, obtained the thermal decomposition approximate non-isothermal dynamic equation of Cu(NH3)2(FOX-7)2:The entropy of activation(AS^), the enthalpy of activation(ΔH≠), the activation freedom(ΔG≠) and critical explosion temperature(Tb) of Cu(NH3)2(FOX-7)2were42.4J·mol-1·K-1,144.1kJ·mol-1,126.4kJ·mol-1and141.78℃. The continuous specific heat capacity of14species compounds were determined. Based on the Cp results, the thermodynamic values(enthalpy, entropy and Gibbs free energy) of compounds between283～353K, relative to the standard temperature298.15K, were derived through thermodynamic equations. At the same time we used Cp functions and thermal decomposition parameters to calculate the adiabatic time-to-explosion of Cu(NH3)2(FOX-7)2:15.2～15.56s. Heat stability and security of it can be estimated.