DFT study on the interaction between monomeric aluminium and chloride ion in aqueous solution |
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Authors: | Jin Xiaoyan Yang Wenjing Qian Zhaosheng Wang Yingjie Bi Shuping |
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Institution: | School of Chemistry and Chemical Engineering, State Key Laboratory of Coordination Chemistry of China & Key Laboratory of MOE for Life Science, Nanjing University, Nanjing, 210093, China. |
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Abstract: | The interaction of monomeric aluminium and chloride ion in aqueous solution is investigated by density functional theory (DFT) calculations. The computational results show that it is difficult for Cl(-) to enter the inner-coordination shell of aluminium complexes by replacing the bound water molecules, independent of pH and the concentration of Cl(-). However, pH and the concentration of Cl(-) might influence the conformations, bond lengths and natural charge populations of monomeric aluminium complexes to a given extent. Based on the computed Gibbs energies, pK(a) values of various hydrolysis species in the presence and absence of Cl(-) are evaluated, respectively. It is concluded that pK(a) increases with the introduction of Cl(-). |
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