A new green primary explosive, dipotassium 3,4-bis(3-dinitromethylfurazan-4-oxy)furazan (K 2 BDFOF), was synthesized via a four-step procedure including cyano addition, diazotization, N 2 O 5 nitration, and KI reduction. The compound was characterized by multinuclear NMR spectroscopy, IR spectroscopy, elemental analysis, DSC, TG/DTG as well as single crystal X-ray diffraction. X-ray diffraction studies reveal 10 an intriguing 3D framework structure. The central K ions are linked by dinitromethanide anions to give a 1D spiral chain with parallelogram-like repeat units, and these 1D chains are further linked by one oxygen atom in the nitro group coordinated with K ion to form a two-dimensional wave-like layer structure. Additionally the kinetic parameters of the exothermic process for K 2 BDFOF were studied by Kissinger's and Ozawa-Doyle's methods. The sensitivities were determined by standardised impact and 15 friction tests, and the heat of formation was calculated with the atomization method at the CBS-4M level of theory. With the heat of formation (-8.4 kJ mol −1 ) and the room-temperature X-ray density (2.09 g cm −3 ), impressive values for the detonation parameters such as detonation velocity (8431 m s −1 ) and pressure (329 kbar) were computed using the EXPLO5 program and compared to the most commonly used primary explosive lead azide as well as recently published dipotassium 1,1'-dinitramino-5,5'-20 bistetrazolate.

It is of current development to construct high–performance energetic compounds by aggregation of energetic groups with dense arrangement. In this study, a hydrogen-free high-density energetic 3,4-bis(3-nitrofuroxan-4-yl)furoxan (BNTFO-I) was designed and synthesized in a simple, and straightforward manner. Its isomer, 3,4-bis(4-nitrofuroxan-3-yl)furoxan (BNTFO-IV), was also obtained by isomerization. The structures of BNTFO-I and BNTFO-IV were confirmed by single-crystal X-ray analysis for the first time. Surprisingly, BNTFO-I has a remarkable calculated crystal density of 1983 g cm−3 at 296 K, which is distinctly higher than BNTFO-IV (1.936 g cm−3, 296 K), and ranks highest among azole-based CNO compounds yet reported. It is noteworthy that BNTFO-I exhibits excellent calculated detonation properties (vD, 9867 m s−1, P, 45.0 GPa). The interesting configuration differences of BNTFO-I and BNTFO-IV provide insight into the design of new advanced energetic materials.

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