Theoretical study on structure and properties of borate ester energetic compounds

Abstract

Abstract The potential advantages of energetic boron esters in the application of energetic materials were analyzed. Based on the synthesis feasibility analysis, 10 kinds of tetrazolium energetic boron esters were designed. The geometric structure, density, enthalpy of formation and impact sensitivity of 10 energetic boron esters were calculated by using density functional theory. The detonation parameters were calculated by using Explo5 program. The results show that the density of 10 compounds is between 1.74 ~ 2.18g/cm3, the detonation velocity distribution range is 7675.92 ~ 9209.45km/s, and the detonation pressure distribution range is 26.75 ~ 36.18Gpa. Among them, tris (5-difluoroaminotetrazole) borate has the best energetic properties and has a good application prospect in propellant bonding agent and pyrotechnic agent.