Regulating the melting point by non-covalent interaction toward a promising insensitive melt-castable energetic material:1,2-Difluoro-4,5-dinitrobenzene

Searching for insensitive melt-castable energetic materials is still facing great challenges.In this work,we developed a promising strategy that is regulating the ratio of non-covalent interaction by fluorine atoms to regulate the melting point to develop new melt-castable energetic materials.Using this method,a highly sym-metric 1,2-difluoro-4,5-dinitrobenzene(DFDNB)was synthesized in one step and fully characterized.DFDNB has a desirable melting point(83.2℃),high decomposition temperature(>400℃),acceptable detonation properties(6786 m s^(-1),21.5 GPa)but superior safety performance(>40 J,>360 N),and excellent chemical compatibility with 1,3,5-trinitro-1,3,5-triazine(RDX)that make it a promising insensitive melt-castable energetic material.A detailed study based on crystal stacking,electrostatic potential,and intermolecular weak interactions in DFDNB and its isomers or analogs demonstrates that non-covalent interactions including the C-F…H,N-O…H hydrogen bonding,and C-F…O halogen-like bonding play an important role in regulating the melting point.