Design and synthesis of a high explosive heat compound: 3,4-bis(5-(trinitromethyl)-1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazole 2-oxide

Reaching zero oxygen balance in the molecular formula and introducing high enthalpy of formation groups are powerful means to enhance the explosive heat of compounds. By using both methods simultaneously, 3,4-bis(5-(trinitromethyl)-1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazole 2-oxide (4). A series of energetic salts (3, 5-7) related to compound 4 have also been synthesized. The structures of compounds 3 and 4 were determined by single crystal diffraction, with compound 3 having pores between its molecules and being considered hydrogen-bonding organic frameworks (HOFs). This makes compound 3 have lower mechanical sensitivity (IS=25 J, FS＞360). Compound 4 (Q: 6949 kJ kg-1) has a relatively high heat of detonation, higher than CL-20 (Q: 6534 kJ kg–1), providing a new idea for creating high-energy compounds with high explosive heat.