Two-Electron Three-Centered Bond in Side-On (η^2) Uranyl(V) Superoxo Complexes

Creators: Bryantsev, Vyacheslav S.; de Jong, Wibe A.; Cossel, Kevin C.; Diallo, Mamadou S.; Goddard, William A., III; Groenewold, Gary S.; Chien, Winnie; Van Stipdonk, Michael J.

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 (η^2) configuration. This binding motif is likely to play an important role in the oxidative processes involving trans-uranium compounds having valence 5f_φ electrons.

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© 2008 American Chemical Society. Received 12 May 2008. Published online 10 June 2008. Published in print 1 July 2008. Funding for this work was provided by the National Science Foundation (NIRT CTS Award # 0506951) and by the US Environmental Protection Agency (STAR Grant RD-83252501). This research was performed in part using the MSCF in EMSL, a national scientific user facility sponsored by the U.S. DOE, OBER and located at PNNL. W. A. de Jong acknowledges support from the BES Heavy Element Chemistry program of the U.S. Department of Energy, Office of Science.

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Two-Electron Three-Centered Bond in Side-On (η^2) Uranyl(V) Superoxo Complexes

Abstract

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