Hydration of hydrogentungstate anions at different ph conditions: a car-parrinello molecular dynamics study

Inorg Chem. 2008 Sep 1;47(17):7745-50. doi: 10.1021/ic8007766. Epub 2008 Aug 7.


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.