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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Electronic structure of two isostructural ‘paddlewheel’ complexes: a comparative study
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Electronic structure of two isostructural ‘paddlewheel’ complexes: a comparative study

机译：两种IsoStrontucton'PaddleWheel's复合物的电子结构：比较研究

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摘要

The experimental electron density distribution in two isostructural and isomorphous complexes, tetrakis(μ_2-acetato)diaquadicopper(II) [H_2OCu(ac)_2- Cu(ac)_2H_2O] (I) and tetrakis(μ_2-acetato)diaquadichromium(II), [H_2OCr(ac)_2- Cr(ac)_2H_2O] (II), has been obtained from high-resolution X-ray diffraction data in order to shed light on the bonding properties in the compounds studied. It has been shown that from accurate X-ray data it is possible to discuss the bonding capability of the metal atom (Cu/Cr) and the ligands in these complexes. A comparison of results obtained from averaged and non-averaged X-ray data demonstrates that using the non-averaged data and introducing an anisotropic correction for secondary extinction errors provides a more detailed distribution of the electron density in the area of the metal atoms. In both complexes studied, the bonding of the acetate oxygen atom to the central metal atom is significantly affected by the formation of hydrogen bonds. The electron density and its Laplacian at the bond critical point of metal-oxygen coordination bonds for those oxygen atoms not involved in the intermolecular hydrogen bonds are approximately 10%larger compared with the case when oxygen atoms take part in hydrogen bonds with the neighboring water molecules. It is shown that metal- oxygen bonds in a quasi-equatorial plane are typical coordination bonds and differ significantly from the apical metal-oxygen bond. Metal-metal interaction with a small positive value of the electron density Laplacian at this bond critical point is mainly of electrostatic character. The metal-metal interaction is definitely not a bond according to the classical definition. Based on a search of the Cambridge Structural Database, it can be argued that there are four typical coordination bonds in the [CuO_6] chromophore, similar to the four Cu-O coordination bonds in the basal plane of the CuO_5 pyramid in one of the complexes under study.
机译：实验电子密度分布在两种肌腱和异构络合物中，四（μ_2-乙酰盐）治疗刺激仪（II）[H_2OCU（AC）_2- Cu（AC）_2H_2O]（I）和四（μ_2-乙酰盐）治疗（II）， [H_2OCR（AC）_2-CR（AC）_2H_2O]（II）已从高分辨率X射线衍射数据中获得，以便在所研究的化合物中的粘合性质上脱光。已经表明，从精确的X射线数据可以讨论金属原子（Cu / Cr）和这些配合物中的配体的粘合能力。从平均和非平均X射线数据获得的结果的比较表明，使用非平均数据并引入二次消光误差的各向异性校正提供了金属原子区域中的电子密度的更详细分布。在所研究的两个复合物中，乙酸氧原子与中央金属原子的键合受氢键的形成显着影响。与氧原子在与相邻水分子的氢键分开的情况下，金属 - 氧气协调键的电子密度及其拉普拉斯在金属 - 氧气协调键的临界点的临界点较大约为10％ 。结果表明，准赤道平面中的金属氧键是典型的配位键，并且与顶端金属 - 氧键有显着不同。金属 - 金属相互作用与电子密度Laplacian的小正值在该键处的临界点主要是静电字符。根据经典定义，金属 - 金属相互作用绝对不是键。基于对剑桥结构数据库的搜索，可以认为[CuO_6]发色团中存在四个典型的配位键，类似于其中一种复合物中CUO_5金字塔的基础平面中的四个Cu-o配位键在研究下。

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