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To understand the chemical behavior of uranyl complexes in water, a bis-uranyl [(phen)(UO2)(μ2–F)(F)]2 (A; phen = phenanthroline, μ2 = doubly bridged) and its hydrated form A · (H2O)n (n = 2, 4 and 6) were examined using scalar relativistic density functional theory. The addition of water caused the phen ligands to deviate slightly from the U2(μ2–F)2 plane, and red-shifts the U–F-terminal and U =...
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