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Hydrogen bonding is an important noncovalent interaction that plays a key role in most of the CHNO-based energetic materials, which has a great impact on the structural, stability, and vibrational properties. By analyzing the structural changes, IR spectra, and the Hirshfeld surfaces, we investigated the high-pressure behavior of 3,6-dihydrazino- s -tetrazine (DHT) to provide detailed description of hydrogen bonding interactions using dispersion-corrected density functional theory. The strengthening of hydrogen bonding is observed by the pressure-induced weakening of covalent N-H bonds, which is consistent with the red shift of NH/NH 2 stretching vibrational modes. The intermolecular interactions in DHT crystals lead to more compact and stable structures that can increase the density but diminish the heat of detonation, Q . The calculated detonation properties of DHT ( D = 7.62 km/s, P = 25.19 GPa) are slightly smaller than those of a similar explosive 3,6-bis-nitroguanyl-1,2,4,5-tetrazine ( D = 7.9 km/s, P = 27.36 GPa). Overall, the crystallographic and spectroscopic results along with Hirshfeld surface analysis as a function of pressure reveal the presence of strong hydrogen bonding networks in the crystal structure of DHT.

High-Pressure Studies of Hydrogen-Bonded Energetic Material 3,6-Dihydrazino-s-tetrazine Using DFT