Design,Preparation And Properties Study Of Novel Bis 3,4-Diamino-1,2,4-Triazole Derivatives

The design and preparation of new energetic materials are of great importance to the development of energetic materials.The quantum chemistry calculation can guide us in conducting chemical experiments effectively,so as to obtain ideal energetic compounds.In this paper,four different bis-3,4-diamino-1,2,4-triazole derivatives were designed and evaluated by the nuclear independent chemical shift value（NICS）,Laplace bond order and bonddissociationenergy.Thedatasuggestedthat2,5-Bis-（3,4-diamino1,2,4-triazole）-pyrazine（BDATP）is the best new bis-3,4-diamino-1,2,4-triazole candidate.BDATP and its derivatives were synthesized and their structure,performance and intermolecular interaction were characterized.The structures of BDATP and 2,5-Bis-（3-Amino-4-nitroamino-1,2,4-triazolyl）-pyrazine（BANTP）were characterized by infrared spectroscopy（IR）,elemental analysis（EA）and nuclear magnetic resonance spectroscopy（NMR）.The crystal structures of2,5-Bis-（3,4-diamino1,2,4-triazole）-pyrazine nitrate（BDATPN）,perchlorate（BDATPP）and2,5-Bis-（3-Amino-4-nitroamino-1,2,4-triazolyl）-pyrazine ammonium salt（BANTPA）were determined by X-ray single crystal diffractometer（SXRD）.The atomization energy method（CBS-4M method）was used to calculate the gas phase formation enthalpies of all compounds.Then EXPLO5 software was used to calculate their energetic performance.Among them,the detonation performance of BANTP hydroxylamine salt is best that the detonation velocity（D）and the detonation pressure（P）are 8811 m·s^-1 and30.06 GPa respectively.Standard BAM technology was used to test their impact sensitivity（IS）and friction sensitivity（FS）,The results shown that BDATPN has the lowest sensitivity（IS>40J,FS>360 N）.The thermal stability of seven compounds was tested with a differential calorimetry scanner（DSC）.Among them,the highest thermal stability was BDATPP of which the initial decomposition temperature is 374℃and the decomposition peak temperature is 375℃.Hirshfeld surface analysis and independent gradient model（IGM）analysis had been combined to study the interaction of BDATPN,BDATPP,and BANTPA.The thermal decomposition mechanism functions of three heat-resistant explosives（BDATP and its nitrate,perchlorate）were determined by using Kissinger,Ozawa and Integral method.The thermal safety of the three heat-resistant explosives was evaluated by their self-accelerating decomposition temperature and critical explosion temperature.