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Experimental and quantum chemical studies of structure and reaction mechanisms of dioxouranium(VI) complexes in solution
KTH, Superseded Departments, Chemistry.ORCID iD: 0000-0002-7552-1076
KTH, Superseded Departments, Chemistry.
2004 (English)In: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, no 22, 3799-3807 p.Article in journal (Refereed) Published
Abstract [en]

This perspective article describes the combination of experimental data and quantum chemical methods for the determination of structure and reaction mechanisms of uranyl( VI) complexes in aqueous solution. The first part assesses the accuracy of the chemical and thermodynamic properties of solvated uranyl( VI) complexes as obtained by various quantum chemical methods. The second part discusses structure determination, mechanisms for ligand exchange and the lability of coordinated water molecules for various uranyl( VI) complexes using a combination of NMR and quantum chemical data.

Place, publisher, year, edition, pages
2004. no 22, 3799-3807 p.
Keyword [en]
metal hexaaqua ions, water-exchange, ligand-exchange, electronic-structure, transition series, aqueous-solution, ab-initio, nmr, dynamics, uranyl
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-23874DOI: 10.1039/b410005kISI: 000225043200001ScopusID: 2-s2.0-10644223547OAI: diva2:342573
QC 20100525 QC 20111102Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2011-11-02Bibliographically approved

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