A relativistic DFT study of magnetic exchange coupling in ketimide bimetallic uranium(IV) complexes

Theoretical Investigation of the Electronic Structure and Magnetic Properties of Oxo-Bridged Uranyl(V) Dinuclear and Trinuclear Complexes

“…Our previous works, 74,79,80,84,100,101 and several theoretical studies [102][103][104][105][106] have shown that such a ZORA/BP86/TZP procedure reproduces the experimental geometries of f-element compounds with a satisfying accuracy. The computation of the J exchange coupling constant has been done using the standard B3LYP hybrid functional.…”

“…74 The used methodology, namely ZORA/B3LYP computations combined with the Broken Symmetry (BS) aproach [75][76][77][78] had already been successfully applied in the case of actinide-containing systems. [79][80][81] In this work, we investigate the electronic structure and the nature of the magnetic interactions of the bimetallic [UO2(dbm)2K(18C6)]2 (dbm = dibenzoylmethanate) and of the trimetallic…”

Electronic Structure and Magneto-Structural Correlations Study of Cu2UL Trinuclear Schiff Base Complexes: A 3d–5f–3d Case

“…The Broken Symmetry (BS) 60,61 states were computed from the Molecular Orbitals (MOs) of the HS structures as starting guesses using the spin-flip recipe available in the ADF program. 42 The DFT/BS approach based on the hybrid functional B3LYP turns out to be reliable for a satisfying estimation of the coupling constants, not only for binuclear transition metal complexes, 62−64 but also for actinide-containing molecules, 29,39,40,[47][48][49][50]54,55,57 even though the use of the DFT single-determinant approach is a subject of debate. 53,65−69 Note that alternatively, the PBE0 functional has also been used to compute the coupling between an actinide (Pu VI ) and a radical 70 (it is known that hybrid functionals usually lead to better values of coupling constants).…”