Published in
American Chemical Society, The Journal of Physical Chemistry A, 26(112), p. 5777-5780, 2008
DOI: 10.1021/jp804202q
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Two-Electron Three-Centered Bond in Side-On (η2) Uranyl(V) Superoxo Complexes
Journal article published in 2008 by
Vyacheslav S. Bryantsev 
,
Wibe A. de Jong,
Wibe A. de Jong,
Kevin C. Cossel,
Mamadou S. Diallo,
William A. Goddard,
William A. Iii Goddard,
Gary S. Groenewold,
Winnie Chien,
Michael J. Van Stipdonk
,
Wibe A. de Jong,
Wibe A. de Jong,
Kevin C. Cossel,
Mamadou S. Diallo,
William A. Goddard,
William A. Iii Goddard,
Gary S. Groenewold,
Winnie Chien,
Michael J. Van Stipdonk
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Abstract
Theoretical calculations suggest a novel two-electron three-atom bonding scheme for complexation of O 2 with U(V) compounds, leading to the stabilization of superoxo complexes in the side-on (eta (2)) configuration. This binding motif is likely to play an important role in the oxidative processes involving trans-uranium compounds having valence 5f phi electrons.