Samaniyan Maryam, Mirzaei Masoud, Gomila Rosa M, Eshtiagh-Hosseini Hossein, Lotfian Nahid, Mague Joel T, Pour Ali Nakhaei, Frontera Antonio
Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, PO Box 9177948974, Mashhad, Iran.
Serveis Científico-Tècnics, Universitat de les Illes Balears, Crta de Valldemossa km 7.5, 07122 Palma, Baleares, Spain.
Dalton Trans. 2021 Feb 9;50(5):1895-1900. doi: 10.1039/d0dt03891a.
A novel inorganic-organic hybrid, {Na[Tb(L)(H2O)4]3(SiW12O40)}·4H2O, in which L = 4-hydroxypyridine-2,6-dicarboxylic acid (chelidamic acid), was prepared and characterized by elemental analyses, Fourier transform infrared spectroscopy, and single-crystal X-ray diffraction. It consists of a trinuclear terbium cluster bonded to a Keggin-type polyoxotungstate. In the terbium cluster three crystallographically equivalent Tb3+ ions are bridged by carboxylate oxygen atoms belonging to three chelidamic acid units to form an equilateral triangle. These triangle units connect to each other through hydrogen-bonding and anion-π interactions. A CSD survey was carried out focusing on the cation and the ligand roles in the structure formation of this type of compounds. Finally, DFT calculations were used to analyse the role of the anion-π interactions that are important in the formation of 1D supramolecular assemblies in the solid state. The noncovalent interaction plot (NCIplot) computational tool has been used to characterize the anion-π interaction.
合成了一种新型无机-有机杂化物{Na[Tb(L)(H₂O)₄]₃(SiW₁₂O₄₀)}·4H₂O，其中L = 4-羟基吡啶-2,6-二甲酸（乙二胺四乙酸），并通过元素分析、傅里叶变换红外光谱和单晶X射线衍射对其进行了表征。它由一个与Keggin型多金属氧酸盐键合的三核铽簇组成。在铽簇中，三个晶体学等价的Tb³⁺离子由属于三个乙二胺四乙酸单元的羧酸根氧原子桥连，形成一个等边三角形。这些三角形单元通过氢键和阴离子-π相互作用相互连接。针对阳离子和配体在这类化合物结构形成中的作用进行了剑桥结构数据库（CSD）检索。最后，采用密度泛函理论（DFT）计算来分析阴离子-π相互作用在固态一维超分子组装体形成中的作用。非共价相互作用图（NCIplot）计算工具已用于表征阴离子-π相互作用。
