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.