Issue 22, 2004
From the journal:

Dalton Transactions

Experimental and quantum chemical studies of structure and reaction mechanisms of dioxouranium(vi) complexes in solution†

Valérie Vallet,*a   Zoltán Szabób  and  Ingmar Grenthe*b  

* Corresponding authors

a Laboratoire de Physique des Lasers Atomes et Molécules, UMR CNRS 8523, CERLA, FEDER 2416, Université des Sciences et Technologies de Lille, Villeneuve d'Ascq, France
E-mail: valerie.vallet@univ-lille1.fr
Fax: 33 3 2033 7020
Tel: 33 3 2033 5985

b Inorganic Chemistry, Department of Chemistry, Royal Institute of Technology (KTH), Stockholm, Sweden
E-mail: ingmarg@kth.se
Fax: 46 8 212626
Tel: 46 8 790 8144

Abstract

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.

Graphical abstract: Experimental and quantum chemical studies of structure and reaction mechanisms of dioxouranium(vi) complexes in solution

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Article information

DOI
https://doi.org/10.1039/B410005K
Article type
Perspective
Submitted
01 Jul 2004
Accepted
25 Aug 2004
First published
20 Sep 2004

Dalton Trans., 2004, 3799-3807

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Experimental and quantum chemical studies of structure and reaction mechanisms of dioxouranium(VI) complexes in solution

V. Vallet, Z. Szabó and I. Grenthe, Dalton Trans., 2004, 3799 DOI: 10.1039/B410005K

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