Microscopic Insights into Extraction Mechanism of Copper(II) in Ammoniacal Solutions Studied by X?ray Absorption Spectroscopy and Density Functional Theory Calculation

Jiugang Hu; Qiyuan Chen; Huiping Hu; Zheng Jiang; Duo Wang; Shubin Wang; Yaomin Li

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Microscopic Insights into Extraction Mechanism of Copper(II) in Ammoniacal Solutions Studied by X?ray Absorption Spectroscopy and Density Functional Theory Calculation

机译：X射线吸收光谱法和密度泛函理论计算研究氨溶液中铜（II）的萃取机理的微观见解

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A microscopic investigation on the extraction process of copper(II) in ammoniacal solutions has been performed by X-ray absorption spectroscopy (XAS) and density functional theory (DFT) calculation. The structural change of copper(II) species in ammoniacal solution has been derived from X-ray absorption near-edge spectroscopy (XANES) by principal component analysis and linear combination fitting. It was found that the coordination structure of the extracted copper complex in the organic phases is planar square and independent of the aqueous pH, whereas the geometries of copper(II) species in ammoniacal solutions changed from axially elongated octahedron to distorted planar square with increase of pH. The coordination geometry and structural parameters of copper(II) species were further obtained by extended X-ray absorption fine structure (EXAFS) fitting and DFT calculation with the B3LYP functional. These results reveal that the formation of tetracoordinated copper(II) ammine species can evidently inhibit the copper extraction reaction. Thus, the extraction mechanism of copper(II) in ammoniacal solutions has been elucidated in view of the microscopic structural aspects of copper species in both organic phase and ammoniacal solutions.

机译：通过X射线吸收光谱（XAS）和密度泛函理论（DFT）计算，对氨溶液中铜（II）的萃取过程进行了微观研究。通过主成分分析和线性组合拟合，从X射线吸收近边缘光谱法（XANES）得出氨溶液中铜（II）物种的结构变化。发现萃取的铜络合物在有机相中的配位结构为平面正方形，与水溶液的pH无关，而氨溶液中铜（II）的几何形状随轴向伸长的八面体从轴向伸长的八面体变为扭曲的平面正方形。 pH值通过扩展的X射线吸收精细结构（EXAFS）拟合和具有B3LYP功能的DFT计算，进一步获得了铜（II）物种的配位几何结构和结构参数。这些结果表明，四配位的铜（II）胺类物质的形成可以明显抑制铜的萃取反应。因此，鉴于有机相和氨溶液中铜物种的微观结构方面，已经阐明了氨溶液中铜（II）的萃取机理。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2013年第47期|共8页
作者
Jiugang Hu; Qiyuan Chen; Huiping Hu; Zheng Jiang; Duo Wang; Shubin Wang; Yaomin Li;
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正文语种 eng
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ammoniacal; solutions; structural;

机译：氨;溶液;结构;

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1. Microscopic Insights into Extraction Mechanism of Copper(II) in Ammoniacal Solutions Studied by X?ray Absorption Spectroscopy and Density Functional Theory Calculation [J] . Jiugang Hu, Qiyuan Chen, Huiping Hu, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2013,第47期

机译：X射线吸收光谱法和密度泛函理论计算研究氨溶液中铜（II）的萃取机理的微观见解
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Microscopic Insights into Extraction Mechanism of Copper(II) in Ammoniacal Solutions Studied by X?ray Absorption Spectroscopy and Density Functional Theory Calculation

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