Design and Synthesis of Hydrolytically Stable N-Nitrourea Explosives.

A series of high energy density compounds (HEDCs) based on N-nitrourea were designed and their theoretical performances were calculated using the Gaussian programs. The predicted values of the energy density of these compounds are in the range 1.848-1.93 g cm⁻³, and their calculated VODs are in the range 6700-8305 m s⁻¹. Tetranitrodiglycoluril (TNDGU) ( 1) and tetranitrotriglycoluril (TNTGU) ( 2) were synthesized and characterized by NMR (¹H, ¹³C) and IR spectroscopy as well as elemental analyses. The structure of the aminolysis product ( 7) of TNDGU was further confirmed by single-crystal X-ray diffraction, which indicated that the structure belongs to P2₁/ c space group in the monoclinic system. [ABSTRACT FROM AUTHOR]