Open AccessOn the Formation of “Hypercoordinated” Uranyl Complexes
Author(s) -
George Schoendorff,
Wibe A. de Jong,
Michael J. Van Stipdonk,
John K. Gibson,
Daniel Ríos,
Mark S. Gordon,
Theresa L. Windus
Publication year - 2011
Publication title -
inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.348
H-Index - 233
eISSN - 1520-510X
pISSN - 0020-1669
DOI - 10.1021/ic201080z
Subject(s) - chemistry , uranyl , uranium , tautomer , density functional theory , acetone , proton , computational chemistry , inorganic chemistry , crystallography , stereochemistry , organic chemistry , ion , materials science , physics , quantum mechanics , metallurgy
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.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom