Theoretical Investigation of the Electronic Structure and Heisenberg‐Like Exchange Couplings of Single‐Atom Bridged Diuranium U─X─U (U III/IV - X = N 3− , O 2− , S 2 − ) Complexes

Electronic structure and Heisenberg-like exchange couplings of single-atom bridged aryl diuranium [(U(OAr)3)2(μ-X)]q (UIII/IV/V; X = N3−, O2−, S2−; q = −3, −2, −1, 0; ArO− = 2,6-di-tert-butylphenoxide) complexes, exhibiting a linear U─X─U magnetic core, have been investigated computationally using s