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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Characterization of intra-framework and guest/host interactions in the AlPO4-15 molecular sieve by charge-density analysis
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Characterization of intra-framework and guest/host interactions in the AlPO4-15 molecular sieve by charge-density analysis

机译：通过电荷密度分析表征AlPO4-15分子筛中的骨架内部和客体/宿主相互作用

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The electron-density distribution of AlPO4-15 has been determined using high-resolution single-crystal X-ray diffraction, and the topological properties of the charge density have been calculated using the 'atoms in molecules' ( AIM) theory. Analysis of the topological properties at the bond critical points has been used to characterize the interactions within the framework, and between the framework and the extra-framework species ( ammonium ions and water molecules), and to define atomic properties, such as volume and net charges, uniquely. A comparison between procrystal and multipolar representations of the density was performed in order to explore to what extent the former representation is likely to reflect the interactions in the solid. Correlation with geometrical properties ( P - O and Al - O bond lengths, and Al - O - P angle) is found for topological charges obtained from the multipolar model, but not for the results from the procrystal representation. [References: 55]
机译：已使用高分辨率单晶X射线衍射确定了AlPO4-15的电子密度分布，并使用“分子中的原子”（AIM）理论计算了电荷密度的拓扑特性。在键关键点的拓扑特性分析已用于表征框架内以及框架与框架外物种（铵离子和水分子）之间的相互作用，并定义了原子性质，例如体积和净收费独特。比较了原晶和密度的多极表示，以探索前一种表示可能在多大程度上反映了固体中的相互作用。对于从多极模型获得的拓扑电荷，发现了与几何特性（P-O和Al-O的键长以及Al-O-P角）相关，但与原晶表示的结果无关。 [参考：55]

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