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首页> 外文期刊>Structural Chemistry >1,2,3-and 1,2,4-Benzenetricarboxylic ligands: investigation of unusual 2D and 3D polymeric nets with potassium ion
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1,2,3-and 1,2,4-Benzenetricarboxylic ligands: investigation of unusual 2D and 3D polymeric nets with potassium ion

机译：1,2,3-和1,2,4-苯三羧酸配体：研究带有钾离子的异常2D和3D聚合物网

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摘要

The present work presents a description of two unusual polymeric nets containing potassium (I) and benzenetricarboxylic ligand with formula [K(C9H5O6)center dot H2O] (1) and [K(C9H5O6)center dot(H2O)(2)] (2). Their structures were solved by single crystal X-ray diffraction methods. The structural results suggest that the interactions between carboxylate groups and potassium ion have an ionic character and they are similar for both compounds. The study of the chemical bond between the oxygen and potassium atoms was performed for compound 2 through density functional theory calculations and confirmed that compound 2 is stabilized by ionic interactions, which can be associated analogously to compound 1. The organization of these interactions into crystal packing was investigated by program package TOPOS4.0. It was found that these interactions play an important role in the construction of the 3D and 2D polymeric net for both compounds.
机译：本工作介绍了两种不同的含有钾（I）和苯三羧酸配体的聚合物网，其分子式为[K（C9H5O6）中心点H2O]（1）和[K（C9H5O6）中心点（H2O）（2）]（2 ）。它们的结构通过单晶X射线衍射法解析。结构结果表明，羧酸根基团和钾离子之间的相互作用具有离子性，并且对于两种化合物而言，它们都是相似的。通过密度泛函理论计算对化合物2进行了氧与钾原子之间化学键的研究，结果证实化合物2通过离子相互作用而稳定，该相互作用与化合物1相似。这些相互作用组织成晶体由程序包TOPOS4.0进行了调查。发现这些相互作用在两种化合物的3D和2D聚合物网的构造中起重要作用。

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