Phenyl Derivative of Iron 5,10,15-Tritolylcorrole

The phenyl–iron complex of 5,10,15-tritolylcorrole was prepared by reaction of the starting chloro–iron complex with phenylmagnesium bromide in dichloromethane. The organometallic complex was fully characterized by a combination of spectroscopic methods, X-ray crystallography, and density functional theory (DFT) calculations. All of these techniques support the description of the electronic structure of this phenyl–iron derivative as a low-spin iron­(IV) coordinated to a closed-shell corrolate trianion and to a phenyl monoanion. Complete assignments of the 1H and 13C NMR spectra of the phenyl–iron derivative and the starting chloro–iron complex were performed on the basis of the NMR spectra of the regioselectively β-substituted bromo derivatives and the DFT calculations.