Binuclear hexa- and pentavalent uranium complexes with a polypyrrolic ligand: a density functional study of water- and hydronium-induced reactions.

Binuclear uranyl (VI) and (V) complexes of a Pacman-like polypyrrolic macrocycle (H(4)L) were investigated using relativistic density functional theory. The reactivity of the bis-uranyl(VI) complex (UO(2))(2)(L) (2a) was explored computationally. Although 2a has not been obtained experimentally, its structural analogue [(UO(2))(OH)K(THF)(2)(H(2)L(Me))] has… CONTINUE READING