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首页> 外文期刊>Polyhedron: The International Journal for Inorganic and Organometallic Chemistry >Crystal structure, configurational and DFT-NEDA analysis of nickel(II) complexes with pentadentate ed3a-type ligands
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Crystal structure, configurational and DFT-NEDA analysis of nickel(II) complexes with pentadentate ed3a-type ligands

机译：具有五齿ed3a型配体的镍（II）配合物的晶体结构，构型和DFT-NEDA分析

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摘要

The O-O-N-N-O-type pentadentate ligands H_3ed3a, H _31,2-pd3a, H_3eda2p and H_3ed3p (H _3ed3a stands for ethylenediamine-N,N,N′-triacetic acid; H _31,2-pd3a stands for 1,2-propanediamine-N,N,N′-triacetic acid; H3eda2p stands for ethylenediamine-N-acetato-N,N′-di-3- propionic acid and H_3ed3p stands for ethylenediamine-N,N,N′- tri-3-propionic acid) and the corresponding novel octahedral nickel(II) complexes have been prepared and characterized. H_3ed3a, H _31,2-pd3a, H_3eda2p and H_3ed3p ligands coordinate to nickel(II) ion via five donor atoms (three deprotonated carboxylate atoms and two amine nitrogens) affording octahedral geometry in case of all investigated Ni(II) complexes. A sixth place within octahedra has been occupied by the molecule of water. A six coordinate, octahedral geometry has been established crystallographicaly for the [Ni(H_2O) _6][Ni(ed3a)(H_2O)]_2·2H_2O complex. Structural data correlating similar chelate Ni(II) complexes have been used to carry out an extensive configuration analysis. This is discussed in relation to information obtained for similar complexes. The infra-red and electronic absorption spectra of the complexes are discussed in comparison with related complexes of known geometries. Molecular mechanics and density functional theory (DFT) have been used to model the most stable geometric isomer yielding, at the same time, significant structural data. The results from density functional studies have been compared with X-ray data. Natural Energetic Decomposition Analysis (NEDA) has been done for the LNi?OH_2 unit.
机译：OONNO型五齿配体H_3ed3a，H _31,2-pd3a，H_3eda2p和H_3ed3p（H _3ed3a代表乙二胺-N，N，N'-三乙酸; H _31,2-pd3a代表1,2-丙二胺-N ，N，N'-三乙酸; H3eda2p代表乙二胺-N-乙酰-N，N'-di-3-丙酸，H_3ed3p代表乙二胺-N，N，N'-三-3-丙酸）和相应的新型八面体镍（II）配合物已经制备并表征。 H_3ed3a，H_31,2-pd3a，H_3eda2p和H_3ed3p配体通过五个供体原子（三个去质子化的羧酸盐原子和两个胺氮）与镍（II）离子配位，在所有研究的Ni（II）配合物的情况下均具有八面体几何形状。八面体中的第六位已被水分子占据。晶体学上已为[Ni（H_2O）_6] [Ni（ed3a）（H_2O）] _ 2·2H_2O配合物建立了六坐标八面体几何形状。与相似的螯合镍（II）配合物相关的结构数据已用于进行广泛的构型分析。关于针对类似复合物获得的信息进行讨论。与已知几何形状的相关配合物相比，讨论了配合物的红外和电子吸收光谱。分子力学和密度泛函理论（DFT）已被用来模拟最稳定的几何异构体的收率，同时，还获得了重要的结构数据。密度泛函研究的结果已与X射线数据进行了比较。对LNi？OH_2单元进行了自然能分解分析（NEDA）。

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