Abstract
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 Cv, temperature*entropy TS, enthalpy H, Gibbs free energy G, and Debye temperature ΘD.
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Funding
This work was supported by the Sichuan Province Undergraduate Innovation and Entrepreneurship Training Program (Grant No. 2020114), the key research project of Shaanxi Province (2021KWZ-20), and the National Natural Science Foundation of China (12004292).
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Wen-Jin Zhang: Conceptualization, data curation, formal analysis, investigation, methodology, and writing-original draft
Xin Ye: Investigation, methodology, and writing-review and editing
Ning-Chao Zhang: Formal analysis, funding acquisition, investigation, methodology, and writing-review and editing
Qi-Jun Liu: Conceptualization, funding acquisition, and writing-review and editing
Dai-He Fan: Formal analysis, methodology, and writing-review and editing
Zheng-Tang Liu: Methodology, software, and writing-review and editing
Dan Hong: Conceptualization, investigation, methodology, project administration, resources, supervision, and writing-review and editing
Yun Wei: Conceptualization, methodology, project administration, resources, supervision, and writing-review and editing
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Zhang, WJ., Ye, X., Zhang, NC. et al. The study of spectroscopy and vibrational assignments of high nitrogen material 1,1′-azobis-1,2,3-triazole. J Mol Model 27, 205 (2021). https://doi.org/10.1007/s00894-021-04822-0
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DOI: https://doi.org/10.1007/s00894-021-04822-0