科研之友
微信
新浪微博
Facebook
分享链接
摘要
A new green primary explosive, dipotassium 3,4-bis(3-dinitromethylfurazan-4-oxy) furazan (K2BDFOF), was synthesized via a four-step procedure including cyano addition, diazotization, N2O5 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 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 a K ion to form a two-dimensional wave-like layer structure. Additionally the kinetic parameters of the exothermic process for K2BDFOF were studied by Kissinger's and Ozawa-Doyle's methods. The sensitivities were determined by standardised impact and 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 the recently published dipotassium 1,1'-dinitramino-5,5'-bistetrazolate.
