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

作者：Li, Xin; Liu, Xiangyu; Zhang, Sheng; Wu, Haipeng; Wang, Bozhou; Yang, Qi; Wei, Qing; Xie, Gang; Chen, Sanping^*; Gao, Shengli

来源：Journal of Chemical and Engineering Data, 2016, 61(1): 207-212.

DOI：10.1021/acs.jced.5b00458

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Reaction of 4,4 '-oxybis[3,3 '-(1H-5-tetrazol)]furazan (H2BTFOF, 1) with melamine (MA) leads to a energetic salt (MA(+)).(HBTFOF_).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 Kissingers and Ozawas 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.

• 出版日期2016-1
• 单位西安近代化学研究所; 西北大学; 宁夏大学