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首页> 外文期刊>Crystal growth & design >Hydrogen-Bonded Supramolecular Architectures Based on Tris(Hydranilato)Metallate(III) (M = Fe, Cr) Metallotectons
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Hydrogen-Bonded Supramolecular Architectures Based on Tris(Hydranilato)Metallate(III) (M = Fe, Cr) Metallotectons

机译：基于三（氢）金属（III）（M = Fe，Cr）大分子金属硅的氢键超分子结构

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摘要

Here we report on the synthesis and characterization of two isostructural mononuclear complexes of formula [(Ph)_4P]_3[M(H_2An)_3]·6H_2O (M = Fe(III) (1) or Cr(III) (2); H_2An = H_2C_6O_4~(2?) = dianion of 3,6-dihydroxy-1,4-benzoquinone (DHBQ)) as suitable metallotectons for the preparation of H-bonded supramolecular architectures. The crystal structure of 1 consists of homoleptic tris-chelated octahedral complex anions [Fe(H_2An)_3]~(3?) surrounded by crystallization water molecules and (Ph)_4P~+ cations. The metal complexes are involved in an extensive network of moderately strong hydrogen bonds (HBs) between the peripheral oxygen atoms of the ligand and crystallization water molecules. These interactions are responsible for the formation of supramolecular layers that run parallel to the a crystallographic axis, showing an unprecedented H-bonded 2D architecture in the family of the anilato-based H-bonded networks. The supramolecular interactions present in the structure were investigated analyzing the properties of the Hirshfeld surface (HS), which points out the crucial role of the HBs in the construction of the overall supramolecular architecture, whereas the electronic properties of the metal complex were studied by means of DFT calculations. The magnetic susceptibility measurements reveal the expected paramagnetism of the two compounds with quasi-isolated spin centers.
机译：在这里我们报告了两种同构式[（Ph）_4P] _3 [M（H_2An）_3]·6H_2O（M = Fe（III）（1）或Cr（III）（2）; H_2An = H_2C_6O_4〜（2？）= 3,6-二羟基-1,4-苯醌（DHBQ）的二价阴离子，作为制备H键合超分子结构的合适金属大分子。 1的晶体结构由均化的三螯合八面体络合物阴离子[Fe（H_2An）_3]〜（3？）包围，这些阴离子被结晶水分子和（Ph）_4P〜+阳离子包围。金属络合物参与配体的外围氧原子和结晶水分子之间的中等强度氢键（HBs）的广泛网络。这些相互作用导致平行于晶体学轴的超分子层的形成，这表明在基于芳香族元素的H键合网络家族中空前的H键合2D体系结构。通过分析Hirshfeld表面（HS）的性质对结构中存在的超分子相互作用进行了研究，指出了HBs在构建整个超分子体系中的关键作用，而金属配合物的电子性质则通过以下方法研究DFT计算。磁化率测量显示了具有准隔离自旋中心的两种化合物的预期顺磁性。

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