On the formation of "hypercoordinated" uranyl complexes |
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Authors: | Schoendorff George de Jong Wibe A Van Stipdonk Michael J Gibson John K Rios Daniel Gordon Mark S Windus Theresa L |
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Affiliation: | Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA. |
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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. |
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