Abstract
Three new tetrahalogenoferrate (III) complexes with the general formula (R)4N[FeCl3X]– in that (X=F-,Cl-,Br-) synthesized by the reaction of FeCl3 with (C2H5)4NF, (CH3)4NCl and (C4H9)4NBr salts in anhydrous CH3CN. These were characterized by elemental analysis, IR, UV/Visible and 81Br-NMR spectroscopy. The optimized geometries and frequencies of the stationary point are calculated at the B3LYP/LANL2DZ level of theory. Harmonic vibrational frequencies and infrared intensities for FeCl3F-, FeCl4- and FeCl3Br- are studied by means of theoretical and experimental methods. The calculated frequencies are in reasonable agreement with the experiment values.
Highlights
The interesting history and development of the chemistry of iron halides was reviewed [1]
We report on the synthesis and characterisation of new complexes of type (R)4N[FeCl3X]– (X = F, Cl, Br–) Obtained directly from FeCl3 and tetraalkylammonium salts
During this study we report the optimized geometries and infrared spectral measurements, assignments and electronic structure calculations for compounds
Summary
The interesting history and development of the chemistry of iron halides was reviewed [1]. It was found that some iron (III) complexes provide a useful structural and electronic model for the coordinated iron (III) sites found in the heme iron enzymes [9]. The tetrahalogenoferrates (III) have been utilized in bioinorganic chemistry as reagents for synthesizing some model compounds, such as [Fe2S2Cl4]2– [10,11]. The investigation of the structures and properties of these compounds and their similarities are interested. We report on the synthesis and characterisation of new complexes of type (R)4N[FeCl3X]– (X = F–, Cl–, Br–) Obtained directly from FeCl3 and tetraalkylammonium salts. During this study we report the optimized geometries and infrared spectral measurements, assignments and electronic structure calculations for compounds.
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