IR vibrational assignments for 1,3,5-triamine-2,4,6-trinitrobenzene (TATB) based on the temperature-dependent frequency shifts

• Hydrogen bonding interaction of TATB is significantly weakened with the temperature increasing.
• 12 absorbance bands among 600–1700 cm−1 are assigned to corresponding vibrational modes.
• Fermi resonance effect between NO2 and NH2 scissors in TATB are found.

IR spectra of TATB at different temperature were investigated for vibrational assignments. The results showed that the hydrogen bonding interaction of TATB was significantly weakened with increasing the temperature. Based on the frequency shifts of the hydrogen bonding interaction to several vibrational modes, 12 absorbance bands in the region 600–1700 cm−1 were assigned to corresponding vibrational modes. In addition, Fermi resonance effect between NO2 and NH2 scissors was observed, and the enhancement of Fermi resonance effect caused the intensity of v3 (at 1545 cm−1) to grow during heating.

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