11′-二氧基-55′-联四唑双三氨基胍盐合成及其分子构型和爆轰性能的量子化学预估

doi:10.3969/j.issn.1000-1093.2015.03.014

摘要/Abstract

摘要： 以乙二醛和盐酸胍等为原料，制备一种新的含能离子盐—1,1′-二氧基-5,5′-联四唑双三氨基胍盐，采用红外光谱、元素分析、核磁共振波谱对其结构进行了表征，运用密度泛函理论（DFT）方法，在B3LYP/6-31+G^**水平下计算得到该化合物的几何结构、前线轨道能量；测试该化合物的密度为1.78 g/cm³，基于Bron-Haber能量循环设计等键反应并通过Kamlet-Jacobs公式预测该化合物的生成热、爆速、爆压分别为710.5 kJ/mol、9.01 km/s、34.88 GPa.

关键词: 兵器科学与技术, 含能材料, 爆轰性能, 合成, 密度泛函理论

Abstract: A new energetic ionic salt—triaminoguanidinium 5,5′-bistetrazole-1,1′-diolate salt is synthesized based on glyoxal and guanidine hydrochloride. The structure of triaminoguanidinium 5,5′-bistetrazole-1,1′-diolate salt is characterized by using FT-IR，¹H NMR， ¹³C{¹H} NMR spectra and elemental analyses. Its optimized structure，IR spectrum and thermodynamic parameters are obtained at the DFT-B3LYP/6-31+G^**theoretical level. Its detonation properties and thermal decomposition are also predicted by the formula of Kamlet-Jacobs. The results show that the density， heat of formation， detonation velocity and detonation pressure are 1.78 g/cm³，710 kJ/mol， 9.01 km/s and 34.88 GPa，respectively.

Key words: ordnance science and technology, energetic material, detonation property, synthesis, density functional theory

中图分类号:

TQ564

荆苏明，刘玉存，刘登程，郭嘉昒. 11′-二氧基-55′-联四唑双三氨基胍盐合成及其分子构型和爆轰性能的量子化学预估[J]. 兵工学报, 2015, 36(3): 469-474.

JING Su-ming, LIU Yu-cun, LIU Deng-cheng, GUO Jia-hu. Synthesis， Structure and Detonation Performance of Triaminoguanidinium 55′-bistetrazole-11′-diolate salt[J]. Acta Armamentarii, 2015, 36(3): 469-474.

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