Thermally stable and insensitive energetic metal-organic frameworks based on two new tetrazole ligands

IF 3.9 Q2 CHEMISTRY, MULTIDISCIPLINARY Energetic Materials Frontiers Pub Date : 2023-06-01 DOI:10.1016/j.enmf.2023.05.001

Lu Li , Si-tong Chen , Si-wei Song , Qing-hua Zhang

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引用次数: 1

Abstract

Two new tetrazole ligands were designed and synthesized using simple methods in this study, namely 1H-tetrazole-5-carbohydrazide (HCHT, 1) and 2-amino-5-(1H-tetrazol-5-yl)-1,3,4-oxadiazole (HAOT, 2). Their solvent-free potassium salts [K(CHT)]_n (3) and [K(AOT)]_n (4) are new two-dimensional energetic metal-organic frameworks (EMOFs), and their structures were characterized using nuclear magnetic resonance (NMR), infrared spectroscopy (IR), mass spectrometry (MS), elemental analysis (EA), and single-crystal X-ray diffraction (SXRD). Both compounds 3 and 4 exhibit high decomposition temperatures (T_d) of 314 °C and 310 °C, respectively and are highly insensitive to impact and friction stimuli (IS > 40 J, FS > 360 N). The detonation velocity and pressure of 3 were calculated at 9141 m s⁻¹ and 29.0 GPa, respectively, and those of 4 were determined at 8423 m s⁻¹ and 24.5 GPa, respectively. Furthermore, intermolecular interactions in 3 and 4 were analyzed using 2D fingerprint plots with associated Hirshfeld surfaces. In this manner, two thermally stable and insensitive EMOFs were developed based on two new tetrazole ligands.

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基于两种新型四唑配体的热稳定不敏感的含能金属有机骨架

本研究采用简单的方法设计并合成了两种新的四唑配体，即1H-四唑-5-碳酰肼（HCHT，1）和2-氨基-5-（1H-四唑-5-基）-1,3,4-恶二唑（HAOT，2）。它们的无溶剂钾盐[K（CHT）]n（3）和[K（AOT）]n（4）是新的二维高能金属有机骨架（EMOFs），并利用核磁共振（NMR）、红外光谱（IR）、质谱（MS）、元素分析（EA）和单晶X射线衍射（SXRD）对其结构进行了表征。化合物3和4都表现出314的高分解温度（Td）°C和310°C，并且对冲击和摩擦刺激高度不敏感（IS>；40J、 FS>；360N）。3的爆速和压力是在9141时计算出来的ms−1和29.0GPa和4的GPa分别在8423测定ms−1和24.5GPa。此外，使用具有相关Hirshfeld表面的2D指纹图分析了3和4中的分子间相互作用。以这种方式，基于两种新的四唑配体开发了两种热稳定和不敏感的EMOF。

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