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This analysis reveals electronic structure variations during reductive elimination in metallacyclic cobalt(IV) complexes, suggesting new synthesis pathways.
The Independent Gradient Model (IGM) reveals interaction signatures through the analysis of the electron density gradient. In this report it is used to analyze the variations of the electronic structure of a molecular system undergoing, along a series of highly sampled Intrinsic Reaction Coordinates (IRC), a concerted reductive elimination reaction staging a doublet ground state metallacyclic [Cp*{C,N}Co(IV)-X{Y}]+ ( –X{Y}= 1 electron ligand, {Y}= assisting atom) reactant complex (RC).
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Morais et al. (2025) studied this question.
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