Simultaneous Speciation, Structure, and Equilibrium Constant Determination in the Ni2+–EDTA–CN– Ternary System via High-Resolution Laboratory X-ray Absorption Fine Structure Spectroscopy and Theoretical Calculations,Inorganic Chemistry

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Simultaneous Speciation, Structure, and Equilibrium Constant Determination in the Ni2+–EDTA–CN– Ternary System via High-Resolution Laboratory X-ray Absorption Fine Structure Spectroscopy and Theoretical Calculations
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2017-11-08 00:00:00 , DOI: 10.1021/acs.inorgchem.7b02311
Éva G. Bajnóczi ₁ , Zoltán Németh ₁ , György Vankó ₁

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Even quite simple chemical systems can involve many components and chemical states, and sometimes it can be very difficult to differentiate them by their hardly separable physical–chemical properties. The Ni^II–EDTA–CN^– (EDTA = ethylenediaminetetraacetic acid) ternary system is a good example for this problem where, in spite of its fairly simple components and numerous investigations, several molecular combinations can exist, all of them not having been identified unambiguously yet. In order to achieve a detailed understanding of the reaction steps and chemical equilibria, methods are required in which the structural transitions in the different reaction steps can be followed via element-selective complex spectral feature sets. With the help of our recently developed von Hámos type high-resolution laboratory X-ray absorption spectrometer, both the structural variations and stability constants of the forming complexes were determined from the same measurement series, proving that X-ray absorption spectroscopy can be considered as a multifaced, table-top tool in coordination chemistry. Furthermore, with the help of theoretical calculations, independent structural evidence was also given for the formation of the [NiEDTA(CN)]^3– mixed complex.

中文翻译：

同时形态，结构和平衡常数测定镍²⁺ -EDTA-CN ^-通过高分辨实验室X射线吸收精细结构谱和理论计算三元系

即使是非常简单的化学系统也可能涉及许多成分和化学状态，有时很难通过其难以分离的物理化学性质来区分它们。Ni ^II –EDTA–CN ^–（EDTA =乙二胺四乙酸）三元体系是解决该问题的一个很好的例子，尽管其成分非常简单，并且经过大量研究，但仍然可以存在几种分子组合，但尚未明确鉴定所有这些分子组合。为了获得对反应步骤和化学平衡的详细了解，需要一种方法，其中可以通过元素选择复杂光谱特征集跟踪不同反应步骤中的结构转变。借助我们最近开发的vonHámos型高分辨率实验室X射线吸收光谱仪，可以从同一测量系列中确定形成配合物的结构变化和稳定性常数，证明X射线吸收光谱可以被认为是多面的配位化学中的桌面工具。此外，借助理论计算，还为[NiEDTA（CN）]的形成提供了独立的结构证据。^{3 –}混合复合体。

更新日期：2017-11-08

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