Solvation of Ti(iv) in aqueous solution under ambient and supercritical conditions

Literature Information

Publication Date 2011-03-18
DOI 10.1039/C0CP01637C
Impact Factor 3.676
Authors

Jelle van Sijl, Neil L. Allan, Gareth R. Davies, Wim van Westrenen


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Abstract

We examine the structure of the hydrated Ti(IV) complex under both ambient and supercritical conditions using first-principles molecular dynamics. We find that an unanticipated fivefold coordination of Ti(IV) is favoured under ambient conditions, with rapid interconversions between square pyramidal and trigonal bipyramidal structures. At supercritical conditions the Ti coordination increases from five to six, adopting both octahedral and trigonal prismatic geometries. At 1000 K, the magnitude of the increase in the Ti to oxygen coordination number with increasing water density is similar to that of Li–O under comparable conditions. We present a detailed picture of the bonding in the hydrated Ti(IV) complex under both ambient and supercritical conditions.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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