The Synthesis And Properties Of 2,3,5,6-Tetra(1H-tetrazol-5-yl)Pyrazine Ionic Salts

In this paper,five pyrazine-tetrazoles energetic ion salts are synthesized in an alkaline environment depend on H₄TTP.They are[Zn₂?TTP??H₂O?₆]·H₂O,[Cd₂?TTP??H₂O?₈]·4H₂O,NaG₃?TTP?·H₂O,G₄?TTP?·7H₂O and K₈?TTP?₂·9H₂O respectily.We have cultivated their crystal structure and characterize them by EA,FT-IR,NMR and X-ray singal crystal diffractometer.The DSC and TG-DTG curves of the five salts were obtained by differential scanning calorimetry and thermogravimetry-differential thermogravimetry at different heating rates,and their thermal decomposition behaviors were described according to the test data.The kinetic equations of NaG₃?TTP?·H₂O,G₄?TTP?·7H₂O and K₈?TTP?₂·9H₂O were obtained by Kissinger method,Ozawa method and integral equation.The relationship between specific heat capacity and temperature of five energetic salts was obtained by Micro-DSC III microcalorimeter.self-accelerating decomposition temperature(T_e0),thermal ignition temperature(T_be0),thermal explosion critical temperature(T_bp0),the thermodynamic function activation entropy??S^??,activation enthalpy??H^??,and activation free energy??G^??of NaG₃?TTP?·H₂O,G₄?TTP?·7H₂O,and K₈?TTP?₂·9H₂O were calculated according to DSC data and some formulas.And in the adiabatic mode,the constant heat of combustion??_cU?of the five salts was measured using an IKA C5000 oxygen bomb calorimeter,and their standard molar formation enthalpy??_fH_m^??was obtained based on Hess'law.The impact sensitivity also was obtained using an automatic impact sensitivity meter?CGY-3?.Based on these results,their safety performance can be evaluated.The frontier orbitals,the Mulliken charges,the Mulliken bond orders,electrostatic potential and thermodynamic function of above-mentioned compounds were calculated by Dmol³ module in Materials Studio.The energetic compounds were evaluated from the perspective of quantum chemistry.