High-Pressure Studies of Hydrogen-Bonded Energetic Material 3,6-Dihydrazino-s-tetrazine Using DFT
| Autor: | B. Moses Abraham, G. Vaitheeswaran, J. Prathap Kumar |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Hydrogen Hydrogen bond General Chemical Engineering chemistry.chemical_element 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Energetic material Article 0104 chemical sciences Tetrazine chemistry.chemical_compound chemistry Computational chemistry High pressure 0210 nano-technology |
| Zdroj: | ACS Omega |
| ISSN: | 2470-1343 |
| DOI: | 10.1021/acsomega.8b00806 |
| Popis: | 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/NH2 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. |
| Databáze: | OpenAIRE |
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