Pressure-induced hydrogen bonds reconstruction of energetic material 3,6-dihydrazino-1,2,4,5-tetrazine: A DFT study

Zhi ming Xie, Ting wei Wang, Bao long Kuang, Chao Zhang, Jian Guo Zhang*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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 languageEnglish
Article number140572
JournalChemical Physics Letters
Volume824
DOIs
Publication statusPublished - Aug 2023

Keywords

  • DFT
  • Energetic material
  • High pressure
  • Hirshfeld analysis
  • Vibrational spectra

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