A DFT Study on the Selective Extraction of Metallic Ions by 12-Crown-4 |
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Authors: | Kai-Sheng Diao Hai-Jun Wang Zai-Ming Qiu |
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Institution: | (1) School of Chemical and Material Engineering, Jiangnan University, Wuxi, 214122, China;(2) School of Chemistry and Ecological Engineering, Guangxi University for Nationalities, Nanning, 530006, China |
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Abstract: | In order to predict the extraction ability of 12-crown-4 for different metallic ions, the complexes M(12-crown-4)] and M(H2O)4] (where M=Li+, Na+, K+, Be2+, Mg2+, Ca2+, Cu2+ and Zn2+) were investigated by the density functional theory without restrictions for their geometry. The metal binding capability
was evaluated using the binding energy, and the effect of nature of the metal on the binding properties was also studied.
The results of the calculations showed that the coordination ability of a donor molecule towards different metal ions increased
in proportion to their ionization potential. In addition, based on the extraction distribution coefficient, we found that
12-crown-4 can selectively extract Cu2+ and Be2+ ions from aqueous solutions of mixed cations. Obviously, the stability of complexes and the extraction power of extractants
depend greatly on the nature of the metal ions. Calculation results from our study could be used to predict the extraction
power of this crown ether and could play a guiding role in planning experiments. |
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Keywords: | Organometallic complex Density functional theory Ionization potential Selective extraction 12-crown-4 ether |
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