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. © 2014 American Chemical Society.
Phenyl derivative of iron 5,10,15-tritolylcorrole / Nardis, Sara; Cicero, Daniel Oscar; Licoccia, Silvia; Pomarico, Giuseppe; Berionni Berna, Beatrice; Sette, Marco; Ricciardi, Giampaolo; Rosa, Angela; Fronczek, Frank R.; Smith, Kevin M.; Paolesse, Roberto. - In: INORGANIC CHEMISTRY. - ISSN 0020-1669. - 53:8(2014), pp. 4215-4227. [10.1021/ic5003572]
Phenyl derivative of iron 5,10,15-tritolylcorrole
Pomarico, Giuseppe;
2014
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 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. © 2014 American Chemical Society.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.