Synthesis, structural and computational investigations of UO2I42-: a structurally characterized U(VI)-I anion.

The synthesis and characterization of (Ph(4)P)(2)UO(2)I(4).2NCCH(3) is reported. The UO(2)I(4)(2-) anion is not only the first unambiguously characterized anion containing a uranium(VI)-iodine bond, but is also the last member of the UO(2)X(4)(2-) (X = Cl, Br, I) series to be unambiguously identified and structurally characterized, in contrast to salts of the UO(2)Cl(4)(2-) and UO(2)Br(4)(2-) anions, which have all been thoroughly investigated and structurally characterized. (Ph(4)P)(2)UO(2)I(4).2NCCH(3) was characterized using IR, Raman, (1)H, (13)C, and (31)P NMR spectroscopy as well as X-ray diffraction. In addition, a computational investigation of the UO(2)I(4)(2-) anion was undertaken and compared with the experimentally observed structure.