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DFT study on the interaction between monomeric aluminium and chloride ion in aqueous solution.

Authors
  • Jin, Xiaoyan
  • Yang, Wenjing
  • Qian, Zhaosheng
  • Wang, Yingjie
  • Bi, Shuping
Type
Published Article
Journal
Dalton Transactions
Publisher
The Royal Society of Chemistry
Publication Date
May 14, 2011
Volume
40
Issue
18
Pages
5052–5058
Identifiers
DOI: 10.1039/c0dt01822h
PMID: 21451819
Source
Medline
License
Unknown

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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