The Synthesis Of Fox-7 Amino Closed-loop Derivatives And Structural Properties

Targeted at exploiting the superior performance of FOX-7 and searching for more ideal novel energetic materials, based on the original foundation, we react FOX-7 with amines and aldehydes, respectively. And on this basis, synthesized five kinds of the amino closed-loop derivatives of FOX-7, cultivate four kinds of single crystal compounds, their single crystals were the structure were determined by Area detector X-ray diffractometer. The three new compounds are:DNDP,DNDH and DDNI.Gaussian-03w package was used to optimize structure geometry and compute frequencies of the compounds. The optimized parameters, natural atomic charges, frontier orbital energy and main atomic orbital percentage were provided, which can be very profound and important informations for theoretical analysis.The thermal behavior of DNDP,DNMDZ,DNDH,DNDN and DDNI were studied under non-isothermal conditions by DSC methods.The Kissinger method, Ozawa method, differential method and integral method were employed to thermal decomposition mechanism functions of DNDP,DNMDZ. DNDH,DNDN and DDNI in exothermic processes:The entropy of activation (ΔS≠), enthalpy of activation (ΔH≠), Gibbs free energy of activation (ΔG≠) and critical temperature of thermal explosion (Tb) of DNDP, DNMDZ,DNDH DNDN and DDNI were obtained.The continuous specific heat capacity of DNDP,DNMDZ,DNDH,DNDN and DDNI were determined. Based on the Cp results, the thermodynamic values (enthalpy, entropy and Gibbs free energy) of compounds between 283～353 K, relative to the standard temperature 298.15 K, were derived through thermodynamic equations. Meanwhile, using Cp functions and thermal decomposition parameters, the adiabatic time-to-explosion of DNDP,DNMDZ,DNDH,DNDN and DDNI were estimated, as an important parameter, which can be used to estimate thermal stability and safety of engetic materials directly.