Hydration of hydrogentungstate anions at different pH conditions: a Car−Parrinello molecular dynamics study

Rodríguez-Fortea, A., Vilà-Nadal, L. and Poblet, J. M. (2008) Hydration of hydrogentungstate anions at different pH conditions: a Car−Parrinello molecular dynamics study. Inorganic Chemistry, 47(17), pp. 7745-7750. (doi: 10.1021/ic8007766)

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Abstract

Standard density functional theory calculations with a continuous model of solvation as well as Car−Parrinello molecular dynamics simulations are used to verify the increase of the coordination number of the WVI ion when the concentration of protons in the solution is increased: from tetrahedral coordination in tungstate and hydrogentungstate anions to octahedral coordination in tungstic acid.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Vila-Nadal, Dr Laia
Authors: Rodríguez-Fortea, A., Vilà-Nadal, L., and Poblet, J. M.
College/School:College of Science and Engineering > School of Chemistry
Journal Name:Inorganic Chemistry
Publisher:American Chemical Society
ISSN:0020-1669
ISSN (Online):1520-510X

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