https://www.selleckchem.com/pr....oducts/procyanidin-c
The magnetic exchange coupling between two diuranium(V) ions exhibiting the 5f1-5f1 configuration in diimide-bridged complexes [Cp3UV]2(μ-L) (L = stilbene-, naphthalene-diimide) has been investigated theoretically using relativistic ZORA/DFT calculations. Using two different hybrid PBE0 and B3LYP functionals, combined with the broken symmetry (BS) approach, we found that the BS states of both naphthalene and stilbene complexes have lower energy than the corresponding high-spin (HS) triplet ones. The B3LYP/BS estimated exchange co
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