Triadimefon Derivative And Its Synthesis, Structure And Properties Of Salt

The energetic material has been widely used in civil and military applications. And the energetic compounds exhibit many potential advantages in the applications of new gas generator propellant, low characteristic signal propellant, smokeless pyrotechnic compound and high explosives. As a weapon energy carrier, the energetic material can meet high energy density and low vulnerability and environmental requirements in order to realize the goal of the adaptability of modern weapons precision strikes, efficient mutilate ability and high viability. High-nitrogen energetic compounds are one of research hotspots in the field of new-energetic material. Compared with the traditional organic energetic compounds, high-nitrogen energetic compounds contain many excellent and special chemical and physical properties and detonation performance. Azo-high-nitrogen energetic compounds are researched widely in recent years at home and abroad.4-amino-1,2,4-triazol-5-one (ATO) has characteristics of high nitrogen, compact structure. ATO can be used as most potential energetic materials and intermediates of preparing high-energy explosive due to their excellent explosibility.In this work, ZTO and five kinds of salts of ZTO were synthesized, the single crystals of three kinds of compounds were firstly obtained. Their structures were determined by four-circle X-ray diffractometer. The six new compounds are:4,4’-Azo-1-hydro-1,2,4-triazol-5-one-------ZTOPotassium salt of ZTO------K(ZTO)·H2OGuanidinium salt of ZTO------GZTO·H2OAmmonium salt of ZTO-----AZTO·H2OLead salt of ZTO------Pb(ZTO)2Silver salt of ZTO------Ag(ZTO)Gaussian03package was used to optimize structure geometry and compute frequencies of the compounds of GZTO·H2O. Their optimized parameters, natural atomic charges, frontier orbital energy and main atomic orbital percentage were provided.Under non-isothermal conditions, the thermal behaviors of the above six compounds were studied under non-isothermal conditions by DSC and TG/DTG methods. The Kissinger method, Ozawa method, differential method and integral method were employed to determine kinetic parameters and thermal decomposition mechanism functions of ZTO、K(ZTO)·H2O、 GZTO·H2O、AZTO·H2O、Pb(ZTO)2and Ag(ZTO) in exothermic processes. The enthalpy of activation (△H≠), entropy of activation (△S≠), Gibbs free energy of activation (△G≠) and critical temperature of thermal explosion (Tb) of the six compounds were obtained. The continuous specific heat capacity of ZTO、K(ZTO)·H2O、GZTO·H2O、AZTO·H2O、 Pb(ZTO)2and Ag(ZTO) six new compounds were determined. Based on the standard temperature298.15K. the thennodynamic values (enthalpy, entropy and Gibbs free energy) of the compounds between283-353K were derived through thennodynamic equations. The adiabatic time-to-explosion of ZTO、K(ZTO)·H2O、GZTO·H2O、AZTO·H2O、Pb(ZTO)2and Ag(ZTO) were estimated by using thermal decomposition parameters and Cp functions, which can be used to estimate thermal stability and safety of energetic material directly as an important parameter.