Density functional theory studies on the structure, vibrational spectra of three new tetrahalogenoferrate (III) complexes

Abstract

Three new tetrahalogenoferrate (III) complexes with the general formula (R)4N[FeCl 3 X]– in that (X=F-,Cl-,Br-) synthesized by the reaction of FeCl 3 with (C 2 H 5 )4NF, (CH 3 )4NCl and (C 4 H 9 )4NBr salts in anhydrous CH 3 CN. 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 FeCl 3 F - , FeCl 4 - and FeCl 3 Br - are studied by means of theoretical and experimental methods. The calculated frequencies are in reasonable agreement with the experiment values.