title: DFT study on the interaction between monomeric aluminium and chloride ion in aqueous solution.
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(-).
authors: 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.
authors: Xiaoyan
authors: X
authors: Jin
authors: Wenjing
authors: W
authors: Yang
authors: Zhaosheng
authors: Z
authors: Qian
authors: Yingjie
authors: Y
authors: Wang
authors: Shuping
authors: S
authors: Bi