Density functional theory studies on the solvent effects in Al(H2O)63+ water-exchange reactions: the number and arrangement of outer-sphere water molecules
Author:
Affiliation:
1. School of Chemistry and Chemical Engineering
2. State Key Laboratory of Coordination Chemistry of China & Key Laboratory of MOE for Life Science
3. Nanjing University
4. Nanjing 210023
5. China
Abstract
The most representative pathway with Nm′ = 6 for the water-exchange reactions in Al(H2O)63+ is obtained by the “One-by-one” method.
Funder
National Natural Science Foundation of China
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP07311A
Reference31 articles.
1. Ultrasensitivity of Water Exchange Kinetics to the Size of Metal Ion
2. Structure and dynamics of the hydration shells of the Al3+ ion
3. Calculation of Water-Exchange Rates on Aqueous Polynuclear Clusters and at Oxide−Water Interfaces
4. Nuclear quantum effects in water exchange around lithium and fluoride ions
5. Water exchange rates and mechanisms in tetrahedral [Be(H2O)4]2+and [Li(H2O)4]+complexes using DFT methods and cluster-continuum models
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