Abstract:
The aim of this work, was to undertaken a theoretical study on electronic and magnetic
properties of polynuclear uranium (V) and (IV) systems oxo-bridged synthesized by K. Meyer
et al., and M. Mazzanti et al., for the two U(V) and U(IV) binuclear
[{((nP,MeArO)3tacn)UV}2(μ-O)2, K2[{((nP,MeArO)3tacn)UIV}2(μ-O)2] complexes, and the
pentavalent dioxo [UO2(dbm)2K(18C6)]2 and trioxo [UO2(L)]3 analogous.
All computations were undertaken using the relativistic density functional theory (DFT),
coupled with the broken symmetry (BS) approach and the hybrid B3LYP method.
Our DFT/ZORA/BS/B3LYP recipe, despite its limits, has predicted satisfactory the Ferro and
antiferromagnetic exchange coupling within such complexes in excellent agreement with
experience.
