Abstract
Pressure-induced changes in molecular structure can result in the reconstruction of hydrogen bonds. The structure and vibrational properties of hydrogen-bonded material 3,6-dihydrazino-1,2,4,5-tetrazine were calculated to 50 GPa. When compression, the compressibility displays anisotropy. At 37 GPa, the N-H length increases abruptly to 1.51 Å, suggesting that N-H has broken. The discontinuous changes indicate that 37 GPa is a critical point for structural changes. The hydrogen bond network becomes strengthened, resulting in a decrease in the vibrational activity of NH/NH2. At 37 GPa, the direction of NH correlated vibration modes change. In Hirshfeld analysis, the strengthening of N…H interactions was confirmed.
Original language | English |
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Article number | 140572 |
Journal | Chemical Physics Letters |
Volume | 824 |
DOIs | |
Publication status | Published - Aug 2023 |
Keywords
- DFT
- Energetic material
- High pressure
- Hirshfeld analysis
- Vibrational spectra