Regulating the Coordination Environment by Using Isomeric Ligands: Enhancing the Energy and Sensitivity of Energetic Coordination Compounds.

Transforming the energy storage structure is an effective approach to achieve a balance between the detonation performance and the sensitivity of energetic compounds, with a goal of high energy and low sensitivity. Building upon previous work, this study employed an isomeric compound 1 H -pyrazole-3-carbohydrazide ( 3-PZCA ) as a ligand and creatively designed the energetic coordination compound (ECC) Ag(3-HPZCA) 2 (ClO 4 ) 3 ( ECC-1 ). It is a novel material with a dual structure of ionic salts and coordination compounds, which represents the first report of such a structure in Ag(I)-based ECCs. With its unique structures, ECC-1 exhibits a larger [ClO 4 - ] content, a higher oxygen balance constant (OB = 0%), and superior mechanical sensitivity (IS = 13 J and FS = 40 N). Theoretical calculations indicate that ECC-1 has a higher detonation performance compared to previous work. Furthermore, the explosive experiment testing results demonstrate that it can be ignited by lower-threshold lasers and possesses excellent initiation capability and explosive power, making it suitable not only as a primary explosive but also as a secondary explosive.