Crystal structure evolution of a high energetic compound carbonic dihydrazidinium bis[3-(5-nitroimino-1,2,4-triazolate)] induced by solvents

Abstract

Crystal structures and stability of energetic compounds are closely related with the energy, safety and reliability of weapons. Searching for new solid forms of an energetic compound has become an integral part during its development. The studied compound, carbonic dihydrazidinium bis[3-(5-nitroimino-1,2,4-triazolate)] (CBNT), is a recently synthesized high energy and low sensitivity energetic ionic salt with promising applications. Herein, we have investigated the crystal structure evolution and searched for new solid forms of CBNT under different conditions via solvent induction method. The phase composition of all screened samples was analysed by powder or single-crystal X-ray diffraction. Four new solid forms of CBNT·2H2O (1), H2BNT·2DMSO (2), H2BNT·2H2O (3) and [NH2(CH3)2+]2[BNT2-]·2H2O (4) (BNT2- = bis[3-(5-nitroimino-1,2,4-triazolate)2-] were obtained from water, DMSO, BL/H2O and DMF/H2O, respectively. Their molecular interactions were analysed by theoretical simulations of Hirsfeld surface and molecular electrostatic potentials. Furthermore, the energetic properties have been verified through EXPLO5.