Hydrogen bond and 3D frameworks to reconcile the conflict between safety and detonation performance in energetic metal–organic frameworks

Hydrogen bonding and 3D framework structure together enhance the safety (thermal stability and sensitivity) of EMOFs, thereby reconciling the contradiction between safety and energy of EMOFs. • [K(AFTO)·H 2 O] n with unique 3D interpenetrating network has excellent stability. • Solvent-free 3D EMOFs [K(AFTO)]n have fabulous safety properties and high detonation performance. • Hydrogen bond and π-stacking further reconcile the contradiction between energy and safety of EMOFs. • Solvent-free 3D EMOFs were obtained by changing the reaction temperature. Energetic metal-organic frameworks (EMOFs), which combine energetic ligands with metal ions, hold promise as novel energetic materials to balance the sensitivity and safety of explosives. The coordinating solvent molecules have a significant effect on the energetic properties of EMOFs. Two EMOFs, [K(AFTO)·H 2 O] n ( 1 ) and solvent-free [K(AFTO)] n ( 2 ), were obtained at different reaction temperatures. EMOFs 1 and 2 exhibit excellent thermal stability ( T d, 1 = 569 K, T d, 2 = 574 K), insensitivity to mechanical stimuli ( FS > 360 N, IS > 40 J for 1 ; FS > 360 N, IS = 35 J for 2 ) and satisfactory detonation performance ( D 1 = 8291 m s -1 , P 1 = 31.9 GPa; D 2 = 8415 m s -1 , P 2 = 32.7 GPa) due to their different 3D framework structures and strong hydrogen bond networks.