Dinitromethyl, fluorodinitromethyl derivatives of RDX and HMX as high energy density materials: a computational study

The development of high energy density materials (HEDMs) with balanced detonation energy and sensitivity is an urgent task in the current energetic material field. Here, by means of density functional theory (DFT) computations, we systematically exploited 14 cyclic nitramines in the framework of 1,3,5-trinitro-1,3,5-triazine (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) as HEDMs. Our results demonstrate that although the -CF(NO 2 ) 2 derivatives exhibit negative heats of formations; all designed compounds have high crystal densities (1.83–2.09 g/cm 3 ), good thermal stability (bond dissociation energy > 143 kJ/mol), and remarkable detonation performance (detonation velocities, 8.59–9.31 km/s). More importantly, compounds A 1 , B 1 , C 1 , and D 1 exhibit lower impact sensitivity than 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20). Given these properties, it could be expected that compounds A 1 , B 1 , C 1 , and D 1 are potential HEDM candidates with acceptable sensitivity.