Dioxo species, transition metal

Figure 2. The change in bonding characteristics and orbital energies in linear and bent transition metal dioxo species...

As already mentioned earlier, the chemistry of high-valent uranium is dominated by the dioxo or uranyl dication, [U02] +, which is found both in aqueous solutions and in the solid state. It is chemically robust and shows little propensity to participate in the myriad reactions that are characteristic of its Group 6 transition metal analogues, [M02] ". Furthermore, this stability coupled with its mobility in the aqueous phase means that it is a problematic environmental contaminant. There is in the literature a long range of experimental and theoretical study on actinyl, and particularly uranyl. [46,77] All of these theoretical and computational studies are focused on structure and electronic properties of actinyl using DPT and post Hartree-Fock calculations methods. But often, the theoretical studied systems are not corresponding to the real experimental one. With the increase of computational power, it is now possible to treat full experimental systems, and even more to study the reactivity of these species at the DFT level adequately. 

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