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首页> 外文期刊>Chemistry: A European journal >Gated and Differently Functionalized (New) Porous Capsules Direct Encapsulates' Structures: Higher and Lower Density Water
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Gated and Differently Functionalized (New) Porous Capsules Direct Encapsulates' Structures: Higher and Lower Density Water

机译：门控和功能不同的（新）多孔胶囊直接封装了结构：更高和更低密度的水

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By the deliberate choice of the internal ligands of the porous nanocapsules [{Mo)Mo-5}(12){Mo-2-(ligand)}(30)](n-), the respective cavities' shells can be differently sized/functionalized. This allows one to trap the same large number of water molecules, that is, 100 in a capsule cavity with formate ligands having a larger space available, as well as in a cavity containing sulfates and hypophosphites, that is, with less space. Whereas the 100 molecules fill the space completely in the second case in which they are organized in three shells, a four-shell system with underoccupation and broken hydrogen bonds is observed in the other case. This is an unprecedented result in terms of the structurally well defined special forms of "higher and lower density" water molecule assemblies. Precisely, by replacing the larger ligands in the mentioned nanocapsule type by formates, voids in the capsule cavity of (HC(NH2)(2))(22)[{(HC(NH2)(2))(20) + (H2O)(100)}subset of{(Mo)Mo5O21(H2O)(6)}(12)- {Mo2O4(HCO2)}(30)]center dot ca.200H(2)O are generated that get filled with water molecules concomitant with an expansion of the three to four shell {H2O}(100) cluster. The water shells in both capsules containing different ligands are organized in the form of dodecahedra (partly with underoccupation) and a strongly distorted rhombicosidodecahedron spanned by a {H2O}(60)={(H2O)(5)}(12) aggregate. The well-defined water shells only emerge if cations cannot enter into the capsules, which is achieved by closing the pores with plugs/guests such as formamidinium cations. The work is based on the syntheses of two new compounds, related single-crystal X-ray diffraction studies, and molecular dynamics simulations, which show remarkably that water molecule shell structuring occurs in the capsules due to the confined conditions even in the case of open pores and at room temperature if cation uptake is prevented.
机译：通过精心选择多孔纳米胶囊[{Mo] Mo-5}（12）{Mo-2-（ligand）}（30）]（n-）的内部配体，可以使各个腔体的壳大小不同/功能化。这允许一个人在具有可用空间较大的甲酸配体的胶囊腔中以及在包含硫酸盐和次磷酸盐的腔中捕获相同数量的水分子，即100个，而空间较小。在第二种情况下，这100个分子完全充满了空间，在这种情况下，它们被分为三个壳，而在另一种情况下，则观察到一个四壳系统，其占据不足且氢键断裂。就“高和低密度”水分子组件的结构明确定义的特殊形式而言，这是前所未有的结果。精确地，通过用甲酸酯代替上述纳米胶囊类型的较大配体，可在（HC（NH2）（2））（22）[{（HC（NH2）（2））（20）+（H2O ）（100）} {（Mo）Mo5O21（H2O）（6）}（12）的子集-产生{Mo2O4（HCO2）}（30）]中心点，大约200H（2）O充满水分子伴随着三到四个外壳{H2O}（100）簇的扩展。两种包含不同配体的胶囊中的水壳均以十二面体（部分占据不足）和{H2O}（60）= {（H2O）（5）}（12）聚集的强烈扭曲的菱形二十面体的形式组织。定义明确的水壳只有在阳离子无法进入胶囊的情况下才会出现，这是通过使用诸如甲ami阳离子的塞子/宾客封闭孔来实现的。这项工作是基于两种新化合物的合成，相关的单晶X射线衍射研究和分子动力学模拟，这些研究显着表明，即使在开放条件下，由于受限条件，胶囊中也会发生水分子壳结构如果防止阳离子摄取，则在室温下在毛孔粗大的情况下进行。

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