title: On the formation of "hypercoordinated" uranyl complexes.
abstract: Recent gas-phase experimental studies suggest the presence of hypercoordinated uranyl complexes. Coordination of acetone (Ace) to uranyl to form hypercoordinated species is examined using density functional theory (DFT) with a range of functionals and second-order perturbation theory (MP2). Complexes with up to eight acetones were studied. It is shown that no more than six acetones can bind directly to uranium and that the observed uranyl complexes are not hypercoordinated. In addition, other more exotic species involving proton transfer between acetones and species involving enol tautomers of acetone are high-energy species that are unlikely to form.
authors.affiliation: Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
authors.forename: George
authors.initials: G
authors.lastname: Schoendorff
authors.forename: Wibe A
authors.initials: WA
authors.lastname: de Jong
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Van Stipdonk
authors.forename: John K
authors.initials: JK
authors.lastname: Gibson
authors.forename: Daniel
authors.initials: D
authors.lastname: Rios
authors.forename: Mark S
authors.initials: MS
authors.lastname: Gordon
authors.forename: Theresa L
authors.initials: TL
authors.lastname: Windus