We present isomerism in a few supramolecular adducts of atomically precise nanoparticles, [Ag29(BDT)12∩(CD) n]3- ( n = 1-6), abbreviated as I where BDT and CD are 1,3-benzenedithiol and cyclodextrins (α, β and γ), respectively; ∩ symbolizes an inclusion complex. The different host-guest complexes of I were characterized in the solution state as well as in the gas phase. The CDs (α, β and γ) encapsulate a pair of BDT ligands protecting the Ag29 core. This unique geometry of the supramolecular adducts makes the system similar to octahedral complexes of transition metals, which manifest various isomers. These isomers of I ( n = 2-4) were separated by ion mobility mass spectrometry (IM MS). We proposed structures of all the inclusion complexes with the help of IM MS measurements and molecular docking, density functional theory (DFT), and collision cross section (CCS) calculations.

中文翻译：

---

原子级精确纳米粒子超分子加合物的异构现象

我们在原子级精确纳米粒子的一些超分子加合物中呈现异构现象，[Ag29(BDT)12∩(CD) n]3- (n = 1-6)，缩写为 I，其中 BDT 和 CD 是 1,3-苯二硫醇和环糊精(α、β 和 γ) 分别；∩ 表示包含复合物。I 的不同主客体复合物在溶液状态和气相中都有表征。CD（α、β 和 γ）封装了一对保护 Ag29 核心的 BDT 配体。超分子加合物的这种独特几何形状使该系统类似于过渡金属的八面体配合物，其表现出各种异构体。I (n = 2-4) 的这些异构体通过离子迁移质谱法 (IM MS) 进行分离。我们在 IM MS 测量和分子对接、密度泛函理论 (DFT) 的帮助下提出了所有包合物的结构，