Journal
INORGANIC CHEMISTRY
Volume 47, Issue 17, Pages 7745-7750Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ic8007766
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Funding
- Spanish Ministry of Science and Technology [CTQ2005-06909-C02-01/BQU]
- DURSI of the Generalitat de Catalunya [2005SGR-00104]
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Standard density functional theory calculations with a continuous model of solvation as well as Car-Parrinello molecular dynamics simulations with explicit solvent molecules are carried out to analyze the effect of the pH of the solution on the coordination sphere of the W-VI ion. Both methodologies agree in predicting an expansion of the coordination sphere of the W-VI ion upon a decrease in the pH. Continuous solvation models, however, are unable to predict as stable some structural isomers of a hydrated hydrogentungstate anion and tungstic acid.
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