Strongly hydrogen-bonded compounds such as 1,3,5-triamino-2,4,6‑trinitrobenzene (TATB, an important insensitive high explosive) have excellent stability, but poor solubilities to limit their recrystallization, purification and recycling. In this study, core–shell clusters based on symmetrical tetra-n-alkylammonium [TTA]⁺ are designed to provide an inner cavity to incorporate TATB, and thus the clusters can separate TATB from original hydrogen-bonded networks to increase largely the solubility. Based on this design, deep eutectic solvents (DESs) based on [TTA]⁺ cations are first developed to yield self-assembled core–shell clusters for solubilizing TATB. Ninety-nine DESs based on [TTA]⁺ were prepared by combining with halide ions and hydrogen bond donors, and TATB’s solubility increases with the formation of core–shell clusters. Tetrabutyl ammonium ([TBA]⁺ )-based DES (CS-1) displays excellent dissolution toward TATB. Room-temperature solubility of TATB in CS-1 with 32.88 mg/mL is about 10 times higher than recently reported ionic liquids and approximately 470 times higher than DMSO. Compared to traditional solvents, CS-1 shows economical and high dissolution ability toward TATB. The dissolution mechanism is demonstrated by experimental characterizations and theoretical calculations. After forming Zundel-type complexes between TATB and F^-, the complexes as the core are surrounded by [TBA]⁺ as the shell to yield core–shell clusters through self-assembly of electrostatic interaction.

1,3,5-三氨基-2,4,6-三硝基苯（TATB，一种重要的不敏感烈性炸药）等强氢键化合物具有优异的稳定性，但溶解度差，限制了其重结晶、纯化和回收利用。在这项研究中，基于对称四正烷基铵 [TTA] ⁺的核壳簇 被设计为提供一个内腔来结合 TATB，因此这些簇可以将 TATB 与原始的氢键网络分离，从而大大增加溶解度。基于这种设计，首先开发了基于 [TTA] ⁺ 阳离子的深共熔溶剂 (DES)，以产生自组装的核壳簇，用于溶解 TATB。基于 [TTA] ^{+的 99 个 DES} 通过与卤离子和氢键供体结合制备，TATB的溶解度随着核壳簇的形成而增加。基于四丁基铵 ([TBA] ⁺  ) 的 DES (CS-1) 对 TATB 具有出色的溶解性。TATB 在 CS-1 中的室温溶解度为 32.88 mg/mL，比最近报道的离子液体高约 10 倍，比 DMSO 高约 470 倍。与传统溶剂相比，CS-1 对 TATB 表现出经济和高溶解能力。通过实验表征和理论计算证明了溶解机制。^{TATB与F -}形成Zundel型络合物后，作为核心的络合物被[TBA] ⁺包围 作为壳通过静电相互作用的自组装产生核壳簇。