The isomers of B₁₂N₁₂ nanocage with eighteen (Hn₁₈) and sixteen (Hn₁₆) homonuclear bonds have been proposed to capture/degrade the insecticide imidacloprid (Im). Calculations based on Density Functional Theory (DFT) were performed to analyze the interactions and electronic properties of the B₁₂N₁₂-Im, Hn₁₈-Im, and Hn₁₆-Im systems at HSEh1PBE/6-311G(d,p) level of theory. The large values of adsorption energy for the whole systems indicate that the interaction is mediated by chemisorption; therefore, these could be efficient to capture this insecticide. The latter effect leads to high geometrical modification for the Hn₁₈-Im and Hn₁₆-Im models due to one oxygen migrates from the nitroimine group of the imidacloprid, suggesting a new way to degrade the imidacloprid through the formation of radical species. On the other hand, the quantum parameters such as the electron affinity, ǀHOMO-LUMOǀ gap energy, and work function their values decrease in both gas and water phases, compared to systems unsaturated. Interestingly, these nanocages have great adsorption capacity even with five imidacloprid molecules attached to pristine cases, the interaction energy remains in the interval of chemisorption. Moreover, their high polarity indicates excellent solubility, property very convenient for the removal of this insecticide.

已经提出具有十八个（Hn ₁₈）和十六个（Hn ₁₆）同核键的B ₁₂ N ₁₂纳米笼的异构体，以捕获/降解杀虫剂吡虫啉（Im）。进行了基于密度泛函理论（DFT）的计算，以分析HSEh1PBE / 6-311G（d，p）级的B ₁₂ N ₁₂ -Im，Hn ₁₈ -Im和Hn ₁₆ -Im系统的相互作用和电子性质理论。整个系统的吸附能值很大，表明相互作用是由化学吸附介导的。因此，这些可能有效地捕获了这种杀虫剂。后一种效应导致Hn的高度几何修饰由于一个氧从吡虫啉的硝基亚胺基团迁移而导致的₁₈ -Im和Hn ₁₆ -Im模型，提示通过形成自由基物种降解吡虫啉的新方法。另一方面，与不饱和体系相比，在气相和水相中，诸如电子亲和力，ǀHOMO-LUMOǀ间隙能和功函数等量子参数的值均降低。有趣的是，即使将五个吡虫啉分子附着在原始情况下，这些纳米笼也具有很大的吸附能力，相互作用能仍保留在化学吸附的间隔中。而且，它们的高极性表明极好的溶解性，非常方便去除该杀虫剂的性能。