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Stabilization of the Pentazolate Anion in Three Anhydrous and Metal‐Free Energetic Salts
Chemistry - An Asian Journal ( IF 4.1 ) Pub Date : 2018-03-14 , DOI: 10.1002/asia.201800187
Yuangang Xu 1 , Qiuhan Lin 1 , Pengcheng Wang 1 , Ming Lu 1
Affiliation  

According to previous reports, metal cations or water molecules are necessary for the stabilization of pentazolate anion (cyclo‐N5) at ambient temperature and pressure. Seeking a new method to stabilize N5 is a big challenge. In this work, three anhydrous, metal‐free energetic salts based on cyclo‐N5 3,9‐diamino‐6,7‐dihydro‐5 H‐bis([1,2,4]triazolo)[4,3‐e:3′,4′‐g][1,2,4,5] tetrazepine‐2,10‐diium, N‐carbamoylguanidinium, and oxalohydrazinium (oxahy+) pentazolate were synthesized and isolated. All salts were characterized by elemental analysis, IR spectroscopy, 1H, 13C, and (in some cases) 15N NMR spectroscopy, thermal analysis (TGA and DSC), and single‐crystal XRD analysis. Computational studies associated with heats of formation and detonation performance were performed by using Gaussian 09 and Explo5 programs, respectively. The sensitivity of the salts towards impact and friction was determined, and overall the real N5 explosives showed promising energetic properties.

中文翻译:

五种无水和无金属的高能盐中五唑根阴离子的稳定性

根据之前的报道,金属阳离子或水分子所必需的pentazolate阴离子(的稳定-N 5 - )在环境温度和压力。寻求新的方法来稳定ñ 5 -是一个很大的挑战。在这项工作中,三无水的,无金属的有活力的盐基于-N 5 - 3,9-二氨基-6,7-二氢-5-  ħ双([1,2,4]三唑并)〔4,3- e:3′,4′- g ] [1,2,4,5]四氮杂-2,10-二甲基,N-氨基甲酰基胍和草酰肼基(oxahy +合成并分离出戊唑酸酯。所有盐均通过元素分析,IR光谱,1 H,13 C和(在某些情况下)15 N NMR光谱,热分析(TGA和DSC)和单晶XRD分析表征。分别使用Gaussian 09和Explo5程序进行了与地层热和爆轰性能相关的计算研究。确定了盐对冲击和摩擦的敏感性,总的来说,真正的N 5炸药显示出令人鼓舞的能量性质。
更新日期:2018-03-14
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