水溶液中纳米尺寸聚氧阳离子AlO4Al12(OH)24(H2O)12(7+)（Keggin-Al13）上水交换的理论研究。

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

作者信息

Qian Zhaosheng, Feng Hui, Yang Wenjing, Bi Shuping

机构信息

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

出版信息

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

DOI:10.1021/ja805503t

PMID:18839941

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.

摘要

通过进行超分子密度泛函理论计算，研究了水溶液中Keggin-Al13上的水交换反应途径、溶剂效应和反应参数。计算结果表明，水溶液中Keggin-Al13上的水交换存在解离（D）机制，并且明确溶剂效应和本体溶剂效应均对能垒有显著影响。