A Low Sensitivity Energetic Salt Based on Furazan Derivative and Melamine: Synthesis, Structure, Density Functional Theory Calculation, and Physicochemical Property

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• 作者：Xin Li ; Xiangyu Liu ; Sheng Zhang ; Haipeng Wu ; Bozhou Wang ; Qi Yang ; Qing Wei ; Gang Xie ; Sanping Chen ; Shengli Gao
• 刊名：Journal of Chemical & Engineering Data
• 出版年：2016
• 出版时间：January 14, 2016
• 年：2016
• 卷：61
• 期：1
• 页码：207-212
• 全文大小：384K
• ISSN：1520-5134

文摘

Reaction of 4,4′-oxybis[3,3′-(1H-5-tetrazol)]furazan (H₂BTFOF, 1) with melamine (MA) leads to a energetic salt (MA⁺)·(HBTFOFˉ)·H₂O (2). The structure of 2 was characterized by single-crystal X-ray analysis. Thermogravimetry analysis indicates that the main framework of 2 possesses good thermal stability up to 501 K. Optimized structure, total energy and the frontier orbital energy of 2 were investigated in detail. As to the thermodecomposition reaction of the main framework for 2, the nonisothermal thermokinetics parameters were obtained by Kissinger’s and Ozawa’s methods. The standard molar enthalpy of formation of 2 was calculated as being (518.55 ± 6.30) kJ·mol^–1 from the constant-volume combustion energy determined by a rotating-bomb microcalorimeter. Importantly, 2 has a very low sensitivity to friction (>360 N) and impact (38 J), which makes it of interest in new environmentally friendly, insensitive energetic materials.