Zhang Peng, Bo MengJie, Chu YuQin, Zhu Yang, Ma Peng
College of Safety Science and Engineering, Nanjing Tech University, Nanjing, 210009, China.
J Mol Model. 2025 Aug 25;31(9):255. doi: 10.1007/s00894-025-06482-w.
In this study, the effect of external electric field (EEF) on three kinds of high nitrogen heterocyclic compounds with different ring structures (PA-1 ~ 3, oxadiazole, triazole, and tetrazole) was investigated by quantum chemical calculation. By using B3LYP/6-311G + (d, p) theory and Laplace bond order (LBO) analysis, the trigger bond was determined, and further EEF was applied along the X/Y/Z axis (0-0.02 a.u.) to study its effects on molecular structure, electron distribution, and DOS. The results show that EEF in different directions has a significant effect on charge transfer and intermolecular interaction, which provides a theoretical basis for regulating energy output and thermal stability. This work highlights the potential of computational strategies in the design of energetic materials with controllable properties, and builds a bridge between theoretical prediction and practical application in high-energy systems.
The Gaussian 16 software has been chosen for simulation and computation in this study. The B3LYP functional and 6-311G + (d, p) basis set has been utilized for the calculation and simulation of external electric fields, with the strength ranging from 0 to 0.020 a.u. and an increment gradient of 0.005 a.u.
在本研究中，通过量子化学计算研究了外部电场（EEF）对三种具有不同环结构的高氮杂环化合物（PA-1至3、恶二唑、三唑和四唑）的影响。利用B3LYP/6-311G+(d,p)理论和拉普拉斯键级（LBO）分析确定了触发键，并沿X/Y/Z轴（0-0.02原子单位）施加进一步的EEF，以研究其对分子结构、电子分布和态密度的影响。结果表明，不同方向的EEF对电荷转移和分子间相互作用有显著影响，为调节能量输出和热稳定性提供了理论依据。这项工作突出了计算策略在设计具有可控性能的含能材料方面的潜力，并在高能系统的理论预测和实际应用之间架起了一座桥梁。
本研究选择高斯16软件进行模拟和计算。采用B3LYP泛函和6-311G+(d,p)基组对外部电场进行计算和模拟，强度范围为0至0.020原子单位，增量梯度为0.005原子单位。
