Klein et al. computationally analyzed the electronic structure of a high valent Nickel complex "1". This complex was previously reported to readily undergo aryl-CF bond-forming reductive elimination.
Klein et al. reported that this formally Ni(IV) complex is best described as Ni approaching the +II oxidation state. They used intrinsic bond orbital method to analyze the bonding of the complex and identified that the bond between C and Ni is polarized to Ni with the partial charge on Ni (0.988) larger than the one on C (0.973). They attributed the +II oxidation state of Ni to the oxidation of the aryl ligand due to sigma non-innocence.
Based on calculations, they also asserted that the formal reductive elimination from this complex is essentially redox neutral, with the Ni center retaining its Ni(II) state throughout the C-C bond-forming event. They interpreted the bond-formation mechanism as the nucleophilic CF group attacking the electrophilic aryl group.