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Facile Preparation of Ultrafine Aluminum Hydroxide Particles with or without Mesoporous MCM-41 in Ambient Environments
Published on: May 11, 2017
DFT study on the interaction between monomeric aluminium and chloride ion in aqueous solution
Xiaoyan Jin1, Wenjing Yang, Zhaosheng Qian
1School 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.
Dalton Transactions (Cambridge, England : 2003)
|April 1, 2011
Summary
Chloride ions (Cl-) interact minimally with aluminum complexes in water, affecting their structure but not their core coordination. Introducing chloride ions increases the acidity (pK(a)) of aluminum hydrolysis species.
Area of Science:
- Inorganic Chemistry
- Computational Chemistry
- Aqueous Geochemistry
Background:
- Monomeric aluminum speciation is crucial in various environmental and biological systems.
- Understanding the influence of anions like chloride on aluminum complexation is essential for predicting its behavior in solution.
Purpose of the Study:
- To investigate the interaction between monomeric aluminum and chloride ions in aqueous solutions using computational methods.
- To determine the effect of chloride concentration and pH on the structure and properties of aluminum complexes.
- To evaluate the impact of chloride on the acidity (pK(a)) of aluminum hydrolysis species.
Main Methods:
- Density Functional Theory (DFT) calculations were employed to model the interactions.
- Analysis included conformational changes, bond lengths, and natural charge populations of aluminum complexes.
- Gibbs energies were computed to determine pK(a) values.
Main Results:
- Chloride ions exhibit limited ability to replace water molecules in the inner-coordination shell of aluminum complexes.
- pH and chloride concentration influence the conformation, bond lengths, and charge distribution of aluminum complexes.
- The presence of chloride ions leads to an increase in the pK(a) values of aluminum hydrolysis species.
Conclusions:
- The interaction between monomeric aluminum and chloride ions is weak, with minimal direct coordination.
- Chloride ions indirectly affect aluminum complex stability and acidity.
- The findings provide insights into aluminum behavior in chloride-containing aqueous environments.
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