On the Formation of "Hypercoordinated" Uranyl Complexes
| Title | On the Formation of "Hypercoordinated" Uranyl Complexes |
| Publication Type | Journal Article |
| Year of Publication | 2011 |
| Authors | Schoendorff G, de Jong WA, Van Stipdonk MJ, Gibson JK, Rios D, Gordon MS, Windus TL |
| Journal Title | Inorganic Chemistry |
| Volume | 50 |
| Pages | 8490-8493 |
| Date Published | 09/05 |
| Type of Article | Article |
| ISBN Number | 0020-1669 |
| Accession Number | WOS:000294242700072 |
| Keywords | density, energy-adjusted pseudopotentials, EXCHANGE, nwchem, parameter sets, THERMOCHEMISTRY |
| 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. |
| DOI | 10.1021/ic201080z |
| Alternate Journal | Inorg. Chem. |
