Density functional theory calculations were performed to explore four octahedral energetic complexes including [CoCl₂ (ANQ)₂], [Co (ANQ)₂(H2O)₂]²⁺, [CuCl₂ (ANQ)₂], and [Cu(NO3)₂ (ANQ)₂], (ANQ = amino nitroguanidine). In this work, an attempt has been made to present useful structural data in order to investigate and predict the explosive properties of these complexes. In this regard, interaction energy (IE), natural bond orbital (NBO), atoms in a molecule (AIM) as well as the three-dimensional Hirshfeld surface analysis and the two-dimensional fingerprint plots, charge transfers, HUMO-LUMO gap, oxygen balance (%OB) amounts, and molecular electrostatic potential (MEP) maps were utilized to assign intermolecular interactions, bond lengths, the nature of metal-ligand bonds, and energies in subject compounds. The results reveal that among the five applied levels of theory, interaction energies obtaining from M06-2X/Def2TZVP were in excellent compliance with the experiments. Additionally, the N⋯O interaction, oxygen balance, density, and HOMO–LUMO gap were the most contributing factors in assigning sensitivity and detonation properties. In general, the sensitivity and detonation properties are increased in the following order: ANQ < complex1 < complex3 < complex2 < complex4.

Graphical abstract

中文翻译：

---

通过密度泛函理论预测新合成的氨基硝基胍基高能配合物的爆炸特性。

进行密度泛函理论计算以探索四种八面体高能配合物，包括[CoCl ₂（ANQ）₂ ]，[Co（ANQ）₂（H2O）₂ ] ₂ ⁺，[CuCl ₂（ANQ）₂ ]和[Cu（NO3 ）₂（ANQ）₂]，（ANQ ＝氨基硝基胍）。在这项工作中，已经尝试提供有用的结构数据，以便研究和预测这些配合物的爆炸特性。在这方面，相互作用能（IE），自然键轨道（NBO），分子中的原子（AIM）以及三维Hirshfeld表面分析和二维指纹图，电荷转移，HUMO-LUMO间隙，氧平衡（％OB）的量和分子静电势（MEP）的图谱用于指定分子间的相互作用，键长，金属-配体键的性质以及主题化合物中的能量。结果表明，在五个理论应用水平中，从M06-2X / Def2TZVP获得的相互作用能与实验非常吻合。此外，N⋯O相互作用，氧平衡，密度，和HOMO-LUMO间隙是分配灵敏度和爆震性能的最主要因素。通常，灵敏度和爆震性能按以下顺序增加：ANQ <complex1 <complex3 <complex2 <complex4。

图形概要