corrole is a porphyrinoid compound in which one of the meso carbon atoms has been removed and replaced by a direct pyrrole-pyrrole bond.When fully deprotonated, the corrolate becomes a trianionic ligand. The smaller trianionic corrolate ligand has a greater ability to stabilize higher central metal oxidation states than the larger dianionic porphyrinato ligand. On the other hand, the corrolate ligand is also easily oxidizable and may transfer one of its electrons to the central metal, e.g., in the nickel and copper corroles, to become itself a ‘noninnocent’ , i.e., a dianionic ligand with radical character radical. These special properties of the corrolate have driven an intense investigation of TM corrole complexes.In this work we have investigated first row transition metal corrole complexes and describe the nature of corrole ligand as innocent or non innocent using DFT and multiconfigurational stuides.

CASSCF and CASPT2 studies of transition metal corrole complexes

ACS Spring Meeting 2021

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