title: Experimental and quantum chemical studies of structure and reaction mechanisms of dioxouranium(VI) complexes in solution.
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.
authors.affiliation: Laboratoire de Physique des Lasers Atomes et Molecules, UMR CNRS 8523, CERLA, FEDER 2416, Universite des Sciences et Technologies de Lille, F-59655 Villeneuve d'Ascq, France. valerie.vallet@univ-lille1.fr
authors.forename: Valérie
authors.initials: V
authors.lastname: Vallet
authors.forename: Zoltán
authors.initials: Z
authors.lastname: Szabó
authors.forename: Ingmar
authors.initials: I
authors.lastname: Grenthe