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Tetrazine-Stitched Hydrazinium Pentazolate Pair: Weak-Interaction-Driven Performance Control
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DOI：10.1021/acs.cgd.5c01238.png)
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Abstract
En 中文
Designing materials possessing outstanding detonation performance alongside high stability is a significant challenge and important goal. (N2H5)+N5– is recognized as a promising nonmetallic pentazolate salt, but its low impact sensitivity and strong hygroscopicity delayed the progression into application. In this study, we address this issue by strategically integrating hydrazine groups, strong hydrogen bonding donors, onto the tetrazine ring along with the incorporation of two cyclo-N5– anions, yielding 3,6-bis(hydrazin-2-ium)-1,2,4,5-tetrazine pentazolate (DHTDP). The crystal structure was analyzed, while electrostatic potential, Hirshfeld surface, and the independent gradient model based on Hirshfeld partition analyses revealed the contributions of hydrogen-bonding and π-stacking in stabilizing DHTDP. Through extensive hydrogen bonds (HBs) (N···H–N and N–H···N) and π–π interactions (T-shaped and face-to-face stacking), DHTDP exhibits superior performance (vD = 9378 m s–1, P = 34.8 GPa), higher decomposition temperature (Td = 130.6 °C), and lower sensitivities (IS = 39 J, FS = 80 N) compared with (N2H5)+N5–. Furthermore, DHTDP also shows lower activation energy (Ea = 127.29 kJ mol–1) and a shorter ignition delay time (ID = 20 ms) than HMX, CL-20, TKX-50, and other typical energetic materials, which highlights the ability of weak interactions to control physicochemical performance. These characteristics make it promising for applications in propellants and booster explosives.
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