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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >(2-Aminopyrimidine-κN1)aqua(pyridine-2,6-dicarboxylato-κ3O2,N,O6)copper(II): X-ray and DFT calculated structure
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(2-Aminopyrimidine-κN1)aqua(pyridine-2,6-dicarboxylato-κ3O2,N,O6)copper(II): X-ray and DFT calculated structure

机译：（2-氨基嘧啶-κN1）水（吡啶-2,6-二羧基-κ3O2，N，O6）铜（II）：X射线和DFT计算结构

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摘要

In the title compound, [Cu(C7H3N2O4)(C4H5N2)(H2O)], (I), pyridine-2,6-dicarboxylate (pydc2?), 2-aminopyrimidine and aqua ligands coordinate the CuII centre through two N atoms, two carboxylate O atoms and one water O atom, respectively, to give a nominally distorted square-pyramidal coordination geometry, a common arrangement for copper complexes containing the pydc2? ligand. Because of the presence of Cu...Xbridged contacts (X = N or O) between adjacent molecules in the crystal structures of (I) and three analogous previously reported compounds, and the corresponding uncertainty about the effective coordination number of the CuII centre, density functional theory (DFT) calculations were used to elucidate the degree of covalency in these contacts. The calculated Wiberg and Mayer bond-order indices reveal that the Cu...O contact can be considered as a coordination bond, whereas the amine group forming a Cu...N contact is not an effective participant in the coordination environment.
机译：在标题化合物中，[Cu（C7H3N2O4）（C4H5N2）（H2O）]，（I），2,6-吡啶二甲酸吡啶（pydc2？），2-氨基嘧啶和水配体通过两个N原子，两个与CuII中心配位分别使一个羧基O和一个水O原子形成一个名义上扭曲的方金字塔形配位几何结构，这是含pydc2α的铜配合物的常见排列方式。配体。由于（I）的晶体结构中的相邻分子与三种类似的先前报道的化合物之间存在Cu ... Xbridged接触（X = N或O），并且存在有关CuII中心有效配位数的不确定性，密度泛函理论（DFT）计算用于阐明这些接触的共价程度。计算出的Wiberg和Mayer键序指数表明，Cu ... O接触可被视为配位键，而形成Cu ... N接触的胺基不是有效的配位环境参与者。

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