Phenyl derivative of iron 5,10,15-tritolylcorrole

Inorg Chem. 2014 Apr 21;53(8):4215-27. doi: 10.1021/ic5003572. Epub 2014 Apr 3.

Abstract

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 (1)H and (13)C 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.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Benzene Derivatives / chemistry*
  • Crystallography, X-Ray
  • Ferrous Compounds / chemical synthesis*
  • Ferrous Compounds / chemistry
  • Iron / chemistry*
  • Magnetic Resonance Spectroscopy
  • Models, Molecular
  • Molecular Structure
  • Porphyrins / chemistry*
  • Quantum Theory

Substances

  • 5,10,15-tritolylcorrole
  • Benzene Derivatives
  • Ferrous Compounds
  • Porphyrins
  • Iron