Hydration of hydrogentungstate anions at different ph conditions: a car-parrinello molecular dynamics study.
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.
Rodríguez-Fortea
Antonio
A
Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, C/Marcel.lí Domingo s/n, 43007 Tarragona, Spain.
Vilà-Nadal
Laia
L
Poblet
Josep M
JM