The Synthesis And Properties Of 1,2,4,5-Tetrazine Ionic Salts

In this paper,five salts of 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-1,2,4,5-tetrazine(BTATz)with guanidine(G2·BTATz·3H2O),aminoguanidine(AG2·BTATz·2H2O),methylamine(MA2·BTATz·2H2O),ethylenediamine(EDA·BTATz)and diethylamine(DEA2·BTATz)was synthesized.The structure of them were studied by elemental analysis(EA),Fourier transform infrared spectrometry(FT-IR)and NMR spectroscopy(NMR).And the crystals of G2·BTATz·3H2O,AG2·BTATz·2H2O and MA2·BTATz·2H2O were obtained by slow vaporation.Moreover,the crystals of lithium salts(Li2·BTATz·6H2O),1,4-butanediamine salts(BDA·BTATz·4H2O)and dimethyl sulforxide salts(BTATz·DMSO)of BTATz were also obtained and the crystal structure were determined by X-ray crystallography.Under non-isothermal conditions,the thermal decomposition behavior of five salts of BTATz was investigated by differential scanning calorimetry(DSC)and thermogravimetry(TG).The Ozawa,Kissinger and intergral methods were used to analyze the major exothermic decomposition reaction kinetic parameters and equations.And the entropy of activation,enthalpy of activation and Gibbs free energy of activation of five salts were also getted.Then,the specific heat capacities of those compounds were determined with Micro-DSC?,and the thermodynamic functions of them were calculated,based on the standard temperature 298.15 K.Moreover,the thermal safety and thermal stability of the five salts were evaluated by calculating some important thermodynamic parameters,such as self-accelerated decomposition temperature(TSADT),thermal ignition temperature(TTIT),critical temperature of thermal explosion(Tb)and adiabatic time-to-explosion(t TIAD).Furthermore,the detonation properties was studied by calculated the oxygen banlance(OB),detonation velocity(D)and detonation pressure(P).In the end,structure optimization analysis of the salts by using quantum chemical calculation to obtained the charge distribution,bond,HOMO-LUMO orbitals,electrostatic potential and thermodynamic functions of the salts of BTATz with temperature.