Theoretical investigation of water exchange on the nanometer-sized polyoxocation AlO4Al12(OH)24(H2O)12(7+) (Keggin-Al13) in aqueous solution

Zhaosheng Qian; Hui Feng; Wenjing Yang; Shuping Bi

doi:10.1021/ja805503t

Theoretical investigation of water exchange on the nanometer-sized polyoxocation AlO4Al12(OH)24(H2O)12(7+) (Keggin-Al13) in aqueous solution

J Am Chem Soc. 2008 Nov 5;130(44):14402-3. doi: 10.1021/ja805503t. Epub 2008 Oct 8.

Authors

Zhaosheng Qian¹, Hui Feng, Wenjing Yang, Shuping Bi

Affiliation

¹ School of Chemistry and Chemical Engineering, State Key Laboratory of Coordination Chemistry of China, Nanjing University, Nanjing 210093, China.

PMID: 18839941
DOI: 10.1021/ja805503t

Abstract

Reaction pathways, solvent effects and reaction parameters have been investigated for the water exchange on Keggin-Al13 in the aqueous solution by performing supermolecule density functional theory calculations. The calculated results suggest a dissociative (D) mechanism for water exchange on Keggin-Al13 in the aqueous solution and indicate that both the explicit solvent effect and bulk solvent effect have obvious influence on the energy barriers.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Aluminum Compounds / chemistry*
Aluminum Hydroxide / chemistry
Computer Simulation
Models, Chemical
Models, Molecular
Solutions
Water / chemistry*

Substances

Aluminum Compounds
Solutions
Water
Aluminum Hydroxide