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(NEVPT2/CASSCF) as well as density functional theory (DFT) studies. Taken altogether, the electronic structure of 5 is best described as an iron(IV) center antiferromagnetically coupled to a ligand-centered radical.A series of acenaphthene species with a diisopropylphosphino group and a variety of bismuth functionalities in the peri positions were synthesized and fully characterized, including single-crystal X-ray diffraction. The majority of the reported species feature a relatively rare interpnictogen P-Bi bond. The series includes the p
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