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 of these complexes were also determined, and their
detonation properties were calculated by the modified Kamlet method.
As a result, the energetic performances of these resultant complexes
were successfully modulated. This work may provide an effective approach
to modulate the energetic properties of complexes via introduction
of different energetic groups into the ligands.