Gao Zikai, Gu Zhihui, Bao Mengjie, Ma Peng
College of Safety Science and Engineering, Nanjing Tech University, Nanjing, 210009, China.
J Mol Model. 2025 Aug 5;31(9):231. doi: 10.1007/s00894-025-06462-0.
A series of 49 derivatives, designed as the A series, were theoretically modeled by connecting 1,3,5-triazine and 1,2,4-triazole moieties via a direct C-N linkage. The properties of these compounds, incorporating various substituent combinations, were systematically investigated. Computational analysis revealed that nitro, nitrate ester, and nitramino groups significantly enhance the oxygen balance of the designed energetic molecules. Furthermore, the azide and cyano groups were found to contribute substantially to the heat of formation. Intramolecular interaction studies indicated that nitramino facilitates hydrogen bond formation. Screening identified compound A6-6 as exhibiting the optimal detonation characteristics, with a specific energy (Q) of 6.02 kJ/g, detonation velocity (D) of 8.64 km/s, and detonation pressure (P) of 34.24 GPa. Additionally, A6-6 exhibits a density (1.909 g/cm) surpassing HMX and superior oxygen balance.
Structural optimizations of all 49 derivatives were performed using the DFT-D3-B3LYP functional with the 6-311G**(d,p) basis set in Gaussian 16, followed by single-point energy calculations employing the M06-2X-D3/def2-TZVPP basis set. Wavefunction analysis was conducted using Multiwfn 3.8 package.
设计了一系列49种衍生物作为A系列，通过直接的C-N键连接1,3,5-三嗪和1,2,4-三唑部分进行理论建模。系统研究了这些包含各种取代基组合的化合物的性质。计算分析表明，硝基、硝酸酯和硝氨基显著提高了设计的含能分子的氧平衡。此外，发现叠氮基和氰基对生成热有很大贡献。分子内相互作用研究表明，硝氨基促进氢键形成。筛选确定化合物A6-6表现出最佳爆轰特性，比能（Q）为6.02 kJ/g，爆速（D）为8.64 km/s，爆压（P）为34.24 GPa。此外，A6-6的密度（1.909 g/cm³）超过HMX且氧平衡优异。
在Gaussian 16中使用DFT-D3-B3LYP泛函和6-311G**(d,p)基组对所有49种衍生物进行结构优化，然后使用M06-2X-D3/def2-TZVPP基组进行单点能量计算。使用Multiwfn 3.8软件包进行波函数分析。
