Synthesis, crystal structure and thermal properties of two nitrate esters energetic materials of 3,6-dinitrocyclohexane

Two nitrate ester energetic materials 1,4-dihydroxy-2,5-dinitrato-3,6-dinitrocyclohexane (2) and 1,2,4,5-tetranitrato- 3,6-dinitrocyclohexane (3) were synthesized from glyoxal and nitromethane by the process of condensation and nitration with total yields of 7.79% and 7.52%, and the structures were characterized by IR, NMR, and elemental analysis. The single crystal of compound 2 was obtained. Thermal and detonation properties of compound 2 and 3 were studied with TG-DTG, DSC and B3LYB method. Results show that the crystal of compound 2 belongs to the monoclinic system with space group of P2₁/n. The thermal decomposition peak temperatures of compound 2 and 3 are 241.1℃ and 192.0℃. The detonation velocity and detonation pressure of compound 2 and 3 were 9079 m·s^-1, 37.75 GPa and 9616 m·s^-1, 43.26 GPa, respectively.