共晶
高氯酸盐
结晶学
四唑
层状结构
晶体结构
拉曼光谱
氢键
化学
Crystal(编程语言)
材料科学
分子
立体化学
有机化学
离子
物理
程序设计语言
计算机科学
光学
作者
Kazuki Inoue,Shinya Matsumoto,Mieko Kumasaki
出处
期刊:Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
[Wiley]
日期:2022-11-12
卷期号:78 (6): 876-883
标识
DOI:10.1107/s2052520622010204
摘要
Cocrystallization is a promising method for generating new energetic materials with improved performances. Herein, a novel energetic cocrystal composed of 1 H -tetrazole/sodium perchlorate was prepared using the solvent evaporation method. This cocrystal is characterized as containing organic azole derivatives and an ionic perchlorate salt, which is used as an oxidizer in pyrotechnics. The crystal structure was determined via single-crystal X-ray diffraction. The as-prepared crystal exhibited a lamellar structure consisting of 1 H -tetrazole and sodium perchlorate layers. A molecular structure comparison between the cocrystal and pristine ingredients revealed variations in the bond lengths and angles owing to the cocrystallization. The hydrogen bond formed by adjacent tetrazole rings was strengthened. The 1 H -tetrazole/sodium perchlorate cocrystal was structurally compared with crystals previously reported to the Cambridge Structural Database including sodium perchlorate in lamellar structures. The lamellar structure of the cocrystal exhibited weak layer-to-layer interactions compared with those of the other crystals. Fourier transform infrared and Raman spectroscopy analyses were conducted, and the relationship between the spectroscopy results and the crystal/molecular structure are discussed. The results of the spectroscopic analyses exhibited peak shifts that indicate structural changes in bond lengths and angles owing to the cocrystallization.
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