title: Complexation of uranium(VI) with aromatic acids in aqueous solution: a combined computational and experimental study.
abstract: The complexes of uranium(VI) with salicylhydroxamate, benzohydroxamate, and benzoate have been investigated in a combined computational and experimental study using density functional theory methods and extended X-ray absorption fine structure spectroscopy, respectively. The calculated molecular structures, relative stabilities, as well as excitation spectra from time-dependent density functional theory calculations are in good agreement with experimental data. Furthermore, these calculations allow the identification of the coordinating atoms in the uranium(VI)-salicylhydroxamate complex, i.e. salicylhydroxamate binds to the uranyl ion via the hydroxamic acid oxygen atoms and not via the phenolic oxygen and the nitrogen atom. Carefully addressing solvation effects has been found to be necessary to bring in line computational and experimental structures, as well as excitation spectra.
authors: Institut für Theoretische Chemie, Universität zu Köln, Greinstrasse 4, Köln, Germany.
authors: Jonas
authors: J
authors: Wiebke
authors: Anna
authors: A
authors: Moritz
authors: Maja
authors: M
authors: Glorius
authors: Henry
authors: H
authors: Moll
authors: Gert
authors: G
authors: Bernhard
authors: Michael
authors: M
authors: Dolg
mesh_terms: D006877:Hydroxamic Acids / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D012995:Solubility; D012996:Solutions; D012997:Solvents; D014501:Uranium / Q000737:chemistry*; D014867:Water
chemical_list: D006877:Hydroxamic Acids; D012996:Solutions; D012997:Solvents; D014867:Water; D014501:Uranium