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.
Revised: September 21, 2011 |
Published: September 5, 2011
Citation
Schoendorff G.E., W.A. De Jong, M.J. van Stipdonk, J.K. Gibson, D. Rios, M.S. Gordon, and T.L. Windus. 2011.On the Formation of "Hypercoordinated Uranyl Complexes." Inorganic Chemistry 50, no. 17:8490-8493.PNNL-SA-80094.doi:10.1021/ic201080z