Zhang Wen-Jin, Ye Xin, Zhang Ning-Chao, Liu Qi-Jun, Fan Dai-He, Liu Zheng-Tang, Hong Dan, Wei Yun
School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu, 610031, People's Republic of China.
School of Electronic and Information Engineering, Xi'an Technological University, Xi'an, 710021, People's Republic of China.
J Mol Model. 2021 Jun 23;27(7):205. doi: 10.1007/s00894-021-04822-0.
Benefiting from the new strategy of oxidative azo coupling of the N-NH 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) 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, temperature*entropy TS, enthalpy H, Gibbs free energy G, and Debye temperature Θ.
受益于N-NH部分氧化偶氮偶联的新策略，一系列具有长链状氮链的高能富氮分子已成功合成。作为其中之一，合成的1,1'-偶氮双-1,2,3-三唑表现出优异的热稳定性、良好的爆炸性能和特殊的光致变色性能，引起了广泛关注。为了进一步表征其性能，基于第一性原理密度泛函理论计算研究了1,1'-偶氮双-1,2,3-三唑的结构、电子、振动、力学和热力学性质。得到的结构参数与先前结果一致。我们使用能带结构、态密度、穆利肯电荷、键布居和电子密度来分析电子性质和化学键。将振动频率区域（396.51-3210.12 cm）分配给相应的振动模式。此外，还计算了1,1'-偶氮双-1,2,3-三唑的力学性质。最后，计算了1,1'-偶氮双-1,2,3-三唑的热力学性质，包括定容比热C、温度*熵TS、焓H、吉布斯自由能G和德拜温度Θ。
