Quantitative Calculation And Theoretical Study On The Performance Of 5,5'-bitetrazole-1,1'-dihydroxy Energetic Ion Salts

5,5'-bitetrazole-1,1'-dihydroxy energetic ion salt is a kind of high energy density compound with superior comprehensive performance,with high nitrogen content,high formation enthalpy,good detonation performance,and the characteristics of green and nonpolluting explosion products have attracted the attention of researchers,and it is one of the research hotspots in the field of energetic materials.In order to research the influence of the structure of the bis-tetrazole energetic ionic salt on the performance parameters,the performance of the ionic salt crystal on the structural law,and the ionic salt cocrystal with superior performance,through the quantitative calculation and analysis of 18 kinds of 5,5'-bitetrazole-1,1'-dihydroxy energetic ion salt,and the weak interaction in the crystal molecule was analyzed.According to the calculation formula of the performance parameters of the energetic ion salt,the performance parameters of the ion salt are obtained by calculating,and the screening of a series of formers containing energetic compounds by using the method of intermolecular site pairing.The conclusions of the study are as follows:(1)The crystal structure and molecular structure of 18 kinds of 5,5'-bitetrazole-1,1'-dihydroxy energetic ion salt were analyzed,and the basic structure parameters of the energetic ion salt of bis-tetrazole was obtained,and qualitative analysis of the effect of the structure of the energetic ion salt on the performance,that is,the increase in the type and number of chemical bonds such as C=O,C-N,N-N,C-C,the formation of hydrogen bonds,and the increase of dipole moment and the reduction of steric hindrance will increase the density of the ionic salt crystals;(2)Using the quantitative software such as Gaussian 09 to quantitatively calculate the 18 kinds of 5,5'-bitetrazole-1,1'-dihydroxy energetic ion salt,and obtain the density,lattice energy,lattice enthalpy,formation enthalpy,detonation parameters and sensitivity and other performance parameters of 18 kinds of bis-tetrazole energetic ion salt,and the weak interaction type and intensity of each energetic ion salt obtained by RDG(reduced density gradient)analysis.,it was found that the performance parameters of salt 15,salt 7,salt 1,and salt 6 are superior,and they are the best ionic salts of 18 kinds of bis-tetrazole energetic ionic salts after analysis.The influence of the structure of the energetic ionic salt of bis-tetrazole on the performance parameters was quantitatively calculated and analyzed.It was found that the crystal density increased with the increase of dipole moment,the increase of hydrogen bond and the decrease of steric hindrance.The sensitivity of the ionic salt decreases as the oxygen balance value decreases,and the thermal stability of the bis-tetrazole energetic ionic salt increases with the formation of hydrogen bonds.(3)By calculating the intermolecular maximum site pairing energy of caffeine,carbamazepine,aminobenzoic acid and succinic acid cocrystals and their formers,the success rate of screening cocrystal former is more than 60%.By calculating the maximum intermolecular site pairing energy of pyrimidine-2-amine/glutaric acid cocrystal crystal molecules,as well as berberine and poplar salt cocrystal,theophylline/pyridinium salt cocrystal and its formers,the feasibility of screening the ionic salt cocrystal formers by inter-molecular site pairing was verified.Finally,by calculating the maximum intermolecular site pairing energy of the tetrazolium energetic ionic salt-TKX-50(salt 1)crystal molecule and a series of energetic compound former crystals,it is predicted that 10 crystals such as TNT may be associated with TKX-50 forms a cocrystal.