Dense energetic salts of N,N′-dinitrourea (DNU)

Abstract

The structure of dinitrourea (DNU) as determined by X-ray single-crystal diffraction is orthorhombic; space group: Fdd2; a = 12.0015(9), b = 17.6425(13), c = 4.5555(4); V = 964.57 A3, Z = 8, T = 90 K; Dc = 2.067 g cm–3. The heat of formation (ΔfH°298) of DNU in the gas phase was calculated to be 24.88 kJ mol–1 by using the G3MP2 method based on isodesmic reactions. Eleven mono-organic salts of DNU were prepared in acetonitrile and characterized via NMR spectra, elemental analyses and DSC. Derivatives of 1,2,4-triazolium salts of DNU exhibit densities ranging from 1.75 to 1.86 g cm–3 and detonation properties comparable with those of RDX and HMX.