The study of spectroscopy and vibrational assignments of high nitrogen material 1,1′-azobis-1,2,3-triazole

Benefiting from the new strategy of oxidative azo coupling of the N−NH₂ moiety, a series of energetic nitrogen-rich molecules with long catenated nitrogen chains have been successfully synthesized. As one of them, the synthesized 1,1′-azobis-1,2,3-triazole shows excellent thermal stability, great explosive performance, and special photochromic properties, which has caused widespread concern. To further characterize its performance, the structural, electronic, vibrational, mechanical, and thermodynamic properties of 1,1′-azobis-1,2,3-triazole were investigated based on the first-principles density functional theory calculations. The obtained structural parameters are consistent with previous results. We used the band structure, density of states, Mulliken charges, bond populations, and electron density to analyze the electronic properties and chemical bonding. The vibrational frequency regions (396.51–3210.12 cm⁻¹) were assigned to the corresponding vibrational modes. Furthermore, mechanical properties of 1,1′-azobis-1,2,3-triazole are also calculated. Finally, the thermodynamic properties of 1,1′-azobis-1,2,3-triazole were calculated, including the specific heat at constant volume C_v, temperature*entropy TS, enthalpy H, Gibbs free energy G, and Debye temperature Θ_D.