Fine-Tuning the Energetic Properties of Complexes through Ligand Modification

The modification of the properties of energetic materials is significant not only for gaining insight into the correlation between the structure and properties but also for various applications. In this study, three bis-1,2,4-triazole derivatives containing different energetic groups such as NH2, NO2, and NHNO2 (5,5′-diamino-3,3′-bis-1,2,4-triazole (H2DABT), 5,5′-dinitro-3,3′-bis-1,2,4-triazole (H2DNBT) and 5,5′-dinitroimino-3,3′-bis-1,2,4-triazole (H2DNABT)) were chosen as ligands to tune the structures and energetic properties of their complexes. Single-crystal X-ray diffraction studies show that as the modifying groups on the bis-1,2,4-triazole ligand were varied from NH2 to NO2 and NHNO2, the densities of the resultant complexes gradually increased from 1.838 g cm–3 to 1.978 g cm–3 and 2.049 g cm–3 for Cu-based complexes, while for Zn-based complexes, the densities also showed a gradual increase from 1.818 g cm–3 to 2.044 g cm–3 and 2.056 g cm–3. Additionally, the thermal stabilities and sensitivities...